CASP6

Reference Set (117 Compounds)

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)C(C)C ZINC000013819019

ZINC000013819019 (search)

CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)C(C)C ZINC000026749163

ZINC000026749163 (search)

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CF ZINC000003979277

ZINC000003979277 (search)

CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O ZINC000003963763

ZINC000003963763 (search)

O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSc1ccccc1Cl ZINC000027555086

ZINC000027555086 (search)

O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSCc1ccccc1Cl ZINC000027558682

ZINC000027558682 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1 ZINC000059112235

ZINC000059112235 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21 ZINC000059112237

ZINC000059112237 (search)

O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1 ZINC000013491987

ZINC000013491987 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 ZINC000071329676

ZINC000071329676 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000059112236

ZINC000059112236 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000059111999

ZINC000059111999 (search)

CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O ZINC000026646187

ZINC000026646187 (search)

O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1 ZINC000013491992

ZINC000013491992 (search)

O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21 ZINC000013863068

ZINC000013863068 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 ZINC000071316369

ZINC000071316369 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000072129914

ZINC000072129914 (search)

O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1 ZINC000013491971

ZINC000013491971 (search)

CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O ZINC000003982753

ZINC000003982753 (search)

CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21 ZINC000004141329

ZINC000004141329 (search)

O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl ZINC000027555410

ZINC000027555410 (search)

Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl ZINC000027553709

ZINC000027553709 (search)

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819027

ZINC000013819027 (search)

O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 ZINC000071329600

ZINC000071329600 (search)

O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21 ZINC000071329215

ZINC000071329215 (search)

O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21 ZINC000044352670

ZINC000044352670 (search)

O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21 ZINC000071316002

ZINC000071316002 (search)

O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 ZINC000059112422

ZINC000059112422 (search)

O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000071318625

ZINC000071318625 (search)

O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 ZINC000071296945

ZINC000071296945 (search)

O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O ZINC000003921763

ZINC000003921763 (search)

O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000071329940

ZINC000071329940 (search)

O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21 ZINC000071318920

ZINC000071318920 (search)

O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21 ZINC000071316755

ZINC000071316755 (search)

O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21 ZINC000071296454

ZINC000071296454 (search)

COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1 ZINC000071318989

ZINC000071318989 (search)

O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl ZINC000027557896

ZINC000027557896 (search)

O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000040846581

ZINC000040846581 (search)

CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)O[C@@H]1O ZINC000026744035

ZINC000026744035 (search)

CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819298

ZINC000013819298 (search)

CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819293

ZINC000013819293 (search)

CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819318

ZINC000013819318 (search)

CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CF ZINC000001550454

ZINC000001550454 (search)

CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819123

ZINC000013819123 (search)

CC(C)C[C@H](NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819351

ZINC000013819351 (search)

CC(C)C[C@H](NC(=O)[C@@H](C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819323

ZINC000013819323 (search)

CC(C)C[C@H](NC(=O)CNC[C@@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026746748

ZINC000026746748 (search)

CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819205

ZINC000013819205 (search)

CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819066

ZINC000013819066 (search)

CC(C)[C@@H](NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026748126

ZINC000026748126 (search)

CC(C)C[C@H](NC(=O)[C@@H](C)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819079

ZINC000013819079 (search)

CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819098

ZINC000013819098 (search)

CC(C)[C@H](NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819308

ZINC000013819308 (search)

CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819138

ZINC000013819138 (search)

CC(C)[C@H](NC(=O)COc1cc2ccccc2cc1C(=O)O)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819313

ZINC000013819313 (search)

CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819133

ZINC000013819133 (search)

CC(C)[C@@H](NC(=O)COc1cc2ccccc2cc1NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026747941

ZINC000026747941 (search)

CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819103

ZINC000013819103 (search)

CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819251

ZINC000013819251 (search)

CC(C)[C@H](NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819303

ZINC000013819303 (search)

CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819071

ZINC000013819071 (search)

CC(C)[C@@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026747351

ZINC000026747351 (search)

CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026746068

ZINC000026746068 (search)

Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)O[C@@H]2O)c(C23CC4CC(CC(C4)C2)C3)c1 ZINC000013819262

ZINC000013819262 (search)

CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819129

ZINC000013819129 (search)

CC(C)[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819334

ZINC000013819334 (search)

CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819239

ZINC000013819239 (search)

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O ZINC000014947179

ZINC000014947179 (search)

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C(=O)O)C(=O)CF ZINC000028825332

ZINC000028825332 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21 ZINC000040423296

ZINC000040423296 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21 ZINC000040405035

ZINC000040405035 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1 ZINC000040423157

ZINC000040423157 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1 ZINC000040918266

ZINC000040918266 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21 ZINC000049878620

ZINC000049878620 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000040916039

ZINC000040916039 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21 ZINC000040835217

ZINC000040835217 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000040943700

ZINC000040943700 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 ZINC000040916403

ZINC000040916403 (search)

N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000036093009

ZINC000036093009 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000040422396

ZINC000040422396 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 ZINC000045506625

ZINC000045506625 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000040918089

ZINC000040918089 (search)

Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1 ZINC000095920687

ZINC000095920687 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000036093016

ZINC000036093016 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 ZINC000040423003

ZINC000040423003 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000045506622

ZINC000045506622 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000040949408

ZINC000040949408 (search)

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O ZINC000095581513

ZINC000095581513 (search)

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1 ZINC000036093017

ZINC000036093017 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000036093015

ZINC000036093015 (search)

CN1C(=O)C(=C(C#N)C#N)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21 ZINC000036093010

ZINC000036093010 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000036093012

ZINC000036093012 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000036093014

ZINC000036093014 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000036093013

ZINC000036093013 (search)

N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000036093011

ZINC000036093011 (search)

COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF ZINC000095605898

ZINC000095605898 (search)

CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC)ccc21 ZINC000095604446

ZINC000095604446 (search)

Oc1ccccc1CNc1ncccc1-c1ncccn1 ZINC000473119784

ZINC000473119784 (search)

N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1 ZINC000013831586

ZINC000013831586 (search)

O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21 ZINC000103299382

ZINC000103299382 (search)

O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21 ZINC000103299376

ZINC000103299376 (search)

O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000028702255

ZINC000028702255 (search)

O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21 ZINC000103298999

ZINC000103298999 (search)

N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1 ZINC000013831513

ZINC000013831513 (search)

O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000028702250

ZINC000028702250 (search)

O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 ZINC000028702252

ZINC000028702252 (search)

O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21 ZINC000040918265

ZINC000040918265 (search)

CCCCCCN(C)CC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000003979930

ZINC000003979930 (search)

CCCCCN(C)CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000003979932

ZINC000003979932 (search)

O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O ZINC000013683277

ZINC000013683277 (search)

COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O ZINC000013683289

ZINC000013683289 (search)

O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O ZINC000013683263

ZINC000013683263 (search)

CC(=O)O[C@@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1 ZINC000013683215

ZINC000013683215 (search)

O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O ZINC000013683257

ZINC000013683257 (search)

O=C1NC(=O)c2ccccc2C1=O ZINC000001599708

ZINC000001599708 (search)

O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O ZINC000013683182

ZINC000013683182 (search)

O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 ZINC000037866131

ZINC000037866131 (search)