Compile Data Set for Download or QSAR
Found 38 of ki for UniProtKB: P17538
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024092(6-Iodomethylene-4-phenyl-tetrahydro-pyran-2-one | ...)
Show SMILES I\C=C1/CC(CC(=O)O1)c1ccccc1
Show InChI InChI=1S/C12H11IO2/c13-8-11-6-10(7-12(14)15-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/b11-8+
Affinity DataKi:  5.30nMAssay Description:Binding constant of the compound alpha-chymotrypsin was determined by competitive inhibition assay with BTEE as substrateMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50014743(CHEMBL132171 | N-(1-{2-[2-(1-Benzyl-3,3,3-trifluor...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C26H33F3N4O7/c1-15(30-20(34)11-12-21(35)40-3)23(37)31-16(2)25(39)33-13-7-10-19(33)24(38)32-18(22(36)26(27,28)29)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19H,7,10-14H2,1-3H3,(H,30,34)(H,31,37)(H,32,38)/t15-,16-,18-,19-/m0/s1
Affinity DataKi:  17nMAssay Description:Binding affinity against alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50014731(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC
Show InChI InChI=1S/C27H36N4O9/c1-16(28-21(32)12-13-22(33)39-3)24(35)29-17(2)26(37)31-14-8-11-20(31)25(36)30-19(23(34)27(38)40-4)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t16-,17-,19-,20-/m0/s1
Affinity DataKi:  79nMAssay Description:Binding affinity against alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025866(CHEMBL60695 | N-[1R-(2-phenyl ethyl)]benzamide dif...)
Show SMILES FB(F)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H14BF2NO/c17-16(18)14(11-12-7-3-1-4-8-12)19-15(20)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)/t14-/m0/s1
Affinity DataKi:  270nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025877(CHEMBL58683 | N-[1R-(2-phenyl ethyl)]propanamide d...)
Show SMILES CC(N)C(=O)N[C@@H](Cc1ccccc1)B(F)F
Show InChI InChI=1S/C11H15BF2N2O/c1-8(15)11(17)16-10(12(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,15H2,1H3,(H,16,17)/t8?,10-/m0/s1
Affinity DataKi:  290nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50069989((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
Affinity DataKi:  320nMAssay Description:Inhibitory activity against human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025875(2-Amino-N-[1R-(2-phenyl ethyl)]propanamide boronic...)
Show SMILES CC(N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
Show InChI InChI=1S/C11H17BN2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,16-17H,7,13H2,1H3,(H,14,15)/t8?,10-/m0/s1
Affinity DataKi:  320nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025872(CHEMBL293513 | N-[1R-(2-phenyl ethyl)]benzamide bo...)
Show SMILES OB(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H16BNO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14,19-20H,11H2,(H,17,18)/t14-/m0/s1
Affinity DataKi:  360nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521743(US11149067, Compound Ahp2)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)C2=O
Show InChI InChI=1S/C53H70N8O12/c1-30(2)26-41-51(69)60(8)40(28-36-20-14-10-15-21-36)48(66)58-43(31(3)4)52(70)73-34(7)44(59-46(64)32(5)54-45(63)33(6)55-53(71)72-29-37-22-16-11-17-23-37)49(67)57-39(27-35-18-12-9-13-19-35)47(65)56-38-24-25-42(62)61(41)50(38)68/h9-23,30-34,38-44,62H,24-29H2,1-8H3,(H,54,63)(H,55,71)(H,56,65)(H,57,67)(H,58,66)(H,59,64)/t32-,33?,34+,38-,39-,40-,41-,42+,43-,44-/m0/s1
Affinity DataKi:  370nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025870(CHEMBL57262 | N-(2-phenyl ethyl)benzamide difluoro...)
Show SMILES FB(F)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H14BF2NO/c17-16(18)14(11-12-7-3-1-4-8-12)19-15(20)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)
Affinity DataKi:  650nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025860(CHEMBL292664 | N-(2-phenyl ethyl)benzamide boronic...)
Show SMILES OB(O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H16BNO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14,19-20H,11H2,(H,17,18)
Affinity DataKi:  650nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025868(2-Amino-N-(2-phenyl ethyl)propanamide difluorobora...)
Show SMILES CC(N)C(=O)NC(Cc1ccccc1)B(F)F
Show InChI InChI=1S/C11H15BF2N2O/c1-8(15)11(17)16-10(12(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,15H2,1H3,(H,16,17)
Affinity DataKi:  1.40E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025865(CHEMBL292593 | N-[1R-(2-phenyl ethyl)]acetamide di...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)B(F)F
Show InChI InChI=1S/C10H12BF2NO/c1-8(15)14-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15)/t10-/m0/s1
Affinity DataKi:  1.70E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025874(2-Amino-N-benzylpropanamide difluoroborane | CHEMB...)
Show SMILES CC(N)C(=O)NC(B(F)F)c1ccccc1
Show InChI InChI=1S/C10H13BF2N2O/c1-7(14)10(16)15-9(11(12)13)8-5-3-2-4-6-8/h2-7,9H,14H2,1H3,(H,15,16)
Affinity DataKi:  2.00E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521750(US11149067, Compound Ahp9)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C50H72N8O12/c1-27(2)23-36-44(62)53-35-21-22-39(59)58(47(35)65)38(24-28(3)4)48(66)57(10)37(25-33-17-13-11-14-18-33)45(63)55-40(29(5)6)49(67)70-32(9)41(46(64)54-36)56-43(61)30(7)51-42(60)31(8)52-50(68)69-26-34-19-15-12-16-20-34/h11-20,27-32,35-41,59H,21-26H2,1-10H3,(H,51,60)(H,52,68)(H,53,62)(H,54,64)(H,55,63)(H,56,61)/t30-,31?,32+,35-,36-,37-,38-,39+,40-,41-/m0/s1
Affinity DataKi:  2.10E+3nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025862(CHEMBL58706 | N-[1R-(2-phenyl ethyl)]acetamide bor...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)B(O)O
Show InChI InChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13)/t10-/m0/s1
Affinity DataKi:  2.10E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50133629(2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid ben...)
Show SMILES O=C(OCc1ccccc1)N1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)17(15(14)19)16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2
Affinity DataKi:  3.80E+3nMAssay Description:Inhibition constant against alpha-chymotrypsinMore data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025861(CHEMBL56829 | N-benzylbenzamide difluoroborane)
Show SMILES FB(F)C(NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H12BF2NO/c16-15(17)13(11-7-3-1-4-8-11)18-14(19)12-9-5-2-6-10-12/h1-10,13H,(H,18,19)
Affinity DataKi:  5.00E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025859(CHEMBL61146 | N-(2-phenyl ethyl)acetamide boronic ...)
Show SMILES CC(=O)NC(Cc1ccccc1)B(O)O
Show InChI InChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13)
Affinity DataKi:  6.50E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025863(2-Amino-N-[(1R)-benzyl]propanamide difluoroborane ...)
Show SMILES CC(N)C(=O)N[C@H](B(F)F)c1ccccc1
Show InChI InChI=1S/C10H13BF2N2O/c1-7(14)10(16)15-9(11(12)13)8-5-3-2-4-6-8/h2-7,9H,14H2,1H3,(H,15,16)/t7?,9-/m0/s1
Affinity DataKi:  6.50E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025871(CHEMBL430767 | N-(2-phenyl ethyl)acetamide difluor...)
Show SMILES CC(=O)NC(Cc1ccccc1)B(F)F
Show InChI InChI=1S/C10H12BF2NO/c1-8(15)14-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15)
Affinity DataKi:  7.40E+3nMAssay Description:Competetive inhibition of alpha-chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50126635(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)ethoxy]-5...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C18H23N3O7S2/c1-13-10-14(26-8-5-9-27-21-18(19)20)12-15(11-13)28-30(24,25)17-7-4-3-6-16(17)29(2,22)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
Affinity DataKi: >2.20E+4nMAssay Description:In vitro inhibitory activity of the compound was tested against serine protease ChymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287589((S)-3-Acetylamino-2,2-difluoro-4-phenyl-butyric ac...)
Show SMILES COC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C13H15F2NO3/c1-9(17)16-11(13(14,15)12(18)19-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,16,17)/t11-/m0/s1
Affinity DataKi:  3.40E+4nMpH: 7.8Assay Description:Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.More data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521751(US11149067, Compound Ahp10)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@H](OC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)C(C)C)C(C)C)C2=O
Show InChI InChI=1S/C51H74N8O12/c1-27(2)24-37-49(67)58(11)36(25-33-18-14-12-15-19-33)45(63)56-40(29(5)6)50(68)71-42(30(7)8)41(47(65)55-39(28(3)4)46(64)54-35-22-23-38(60)59(37)48(35)66)57-44(62)31(9)52-43(61)32(10)53-51(69)70-26-34-20-16-13-17-21-34/h12-21,27-32,35-42,60H,22-26H2,1-11H3,(H,52,61)(H,53,69)(H,54,64)(H,55,65)(H,56,63)(H,57,62)/t31-,32?,35-,36-,37-,38+,39-,40-,41-,42+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521749(US11149067, Compound Ahp8)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@@H](C)OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)C2=O
Show InChI InChI=1S/C53H70N8O12/c1-30(2)26-41-51(69)60(8)40(28-36-20-14-10-15-21-36)47(65)57-39(27-35-18-12-9-13-19-35)52(70)73-34(7)44(49(67)58-43(31(3)4)48(66)56-38-24-25-42(62)61(41)50(38)68)59-46(64)32(5)54-45(63)33(6)55-53(71)72-29-37-22-16-11-17-23-37/h9-23,30-34,38-44,62H,24-29H2,1-8H3,(H,54,63)(H,55,71)(H,56,66)(H,57,65)(H,58,67)(H,59,64)/t32-,33?,34+,38-,39-,40-,41-,42+,43-,44-/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521748(US11149067, Compound Ahp7)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](C)N(C)C1=O)C(C)C)C(C)C)C2=O
Show InChI InChI=1S/C43H66N8O12/c1-21(2)19-30-41(59)50(11)26(9)37(55)48-33(23(5)6)42(60)63-27(10)34(39(57)47-32(22(3)4)38(56)46-29-17-18-31(52)51(30)40(29)58)49-36(54)24(7)44-35(53)25(8)45-43(61)62-20-28-15-13-12-14-16-28/h12-16,21-27,29-34,52H,17-20H2,1-11H3,(H,44,53)(H,45,61)(H,46,56)(H,47,57)(H,48,55)(H,49,54)/t24-,25?,26-,27+,29-,30-,31+,32-,33-,34-/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521747(US11149067, Compound Ahp6)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc2ccccc2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C52H68N8O12/c1-29(2)41-47(65)55-37-24-25-40(61)60(49(37)67)39(27-35-20-14-10-15-21-35)50(68)59(8)38(26-34-18-12-9-13-19-34)46(64)57-42(30(3)4)51(69)72-33(7)43(48(66)56-41)58-45(63)31(5)53-44(62)32(6)54-52(70)71-28-36-22-16-11-17-23-36/h9-23,29-33,37-43,61H,24-28H2,1-8H3,(H,53,62)(H,54,70)(H,55,65)(H,56,66)(H,57,64)(H,58,63)/t31-,32?,33+,37-,38-,39-,40+,41-,42-,43-/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521746(US11149067, Compound Ahp5)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)C(C)C)C2=O
Show InChI InChI=1S/C55H74N8O12/c1-31(2)27-42-53(71)62(9)41(29-37-21-15-11-16-22-37)49(67)60-45(33(5)6)54(72)75-35(8)46(51(69)59-44(32(3)4)50(68)57-39-25-26-43(64)63(42)52(39)70)61-47(65)34(7)56-48(66)40(28-36-19-13-10-14-20-36)58-55(73)74-30-38-23-17-12-18-24-38/h10-24,31-35,39-46,64H,25-30H2,1-9H3,(H,56,66)(H,57,68)(H,58,73)(H,59,69)(H,60,67)(H,61,65)/t34-,35+,39-,40-,41-,42-,43+,44-,45-,46-/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521745(US11149067, Compound Ahp4)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)C(C)C)C2=O
Show InChI InChI=1S/C55H74N8O12/c1-31(2)27-42-53(71)62(9)41(29-37-21-15-11-16-22-37)49(67)60-45(33(5)6)54(72)75-35(8)46(51(69)59-44(32(3)4)50(68)57-39-25-26-43(64)63(42)52(39)70)61-48(66)40(28-36-19-13-10-14-20-36)58-47(65)34(7)56-55(73)74-30-38-23-17-12-18-24-38/h10-24,31-35,39-46,64H,25-30H2,1-9H3,(H,56,73)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,66)/t34?,35-,39+,40+,41+,42+,43-,44+,45+,46+/m1/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521744(US11149067, Compound Ahp3)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@H](OC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)c1ccccc1)C(C)C)C2=O
Show InChI InChI=1S/C54H72N8O12/c1-30(2)27-40-52(70)61(9)39(28-35-19-13-10-14-20-35)48(66)59-43(32(5)6)53(71)74-45(37-23-17-12-18-24-37)44(50(68)58-42(31(3)4)49(67)57-38-25-26-41(63)62(40)51(38)69)60-47(65)33(7)55-46(64)34(8)56-54(72)73-29-36-21-15-11-16-22-36/h10-24,30-34,38-45,63H,25-29H2,1-9H3,(H,55,64)(H,56,72)(H,57,67)(H,58,68)(H,59,66)(H,60,65)/t33-,34?,38-,39-,40-,41+,42-,43-,44-,45+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM521742(US11149067, Compound Ahp1)
Show SMILES CC(C)C[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)NC(=O)OCc3ccccc3)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C)C(C)C)C2=O
Show InChI InChI=1S/C49H70N8O12/c1-26(2)23-36-47(65)56(10)35(24-32-17-13-11-14-18-32)43(61)54-39(28(5)6)48(66)69-31(9)40(45(63)53-38(27(3)4)44(62)52-34-21-22-37(58)57(36)46(34)64)55-42(60)29(7)50-41(59)30(8)51-49(67)68-25-33-19-15-12-16-20-33/h11-20,26-31,34-40,58H,21-25H2,1-10H3,(H,50,59)(H,51,67)(H,52,62)(H,53,63)(H,54,61)(H,55,60)/t29-,30?,31+,34-,35-,36-,37+,38-,39-,40-/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minut...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024093(6-Iodomethylene-5-phenyl-tetrahydro-pyran-2-one | ...)
Show SMILES I\C=C1\OC(=O)CCC1c1ccccc1
Show InChI InChI=1S/C12H11IO2/c13-8-11-10(6-7-12(14)15-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/b11-8+
Affinity DataKi:  5.50E+4nMAssay Description:Binding constant of the compound alpha-chymotrypsin was determined by competitive inhibition assay with Suc-Ala-Ala-Pro-Phe-pNA as substrateMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50076819(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1
Affinity DataKi:  1.15E+5nMAssay Description:Binding affinity of the compound was evaluated against against human chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287590(CHEMBL291936 | N-((S)-1-Benzyl-2,2-difluoro-but-3-...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(F)(F)C=C
Show InChI InChI=1S/C13H15F2NO/c1-3-13(14,15)12(16-10(2)17)9-11-7-5-4-6-8-11/h3-8,12H,1,9H2,2H3,(H,16,17)/t12-/m0/s1
Affinity DataKi:  4.60E+5nMpH: 7.8Assay Description:Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.More data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50288336(1-Benzoyl-pyrrolidine-2-carboxylic acid ((S)-1-(R)...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)[C@@H]1CO1)C1CCCN1C(=O)c1ccccc1
Show InChI InChI=1S/C22H24N2O3/c25-21(23-18(20-15-27-20)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(26)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2,(H,23,25)/t18-,19?,20-/m0/s1
Affinity DataKi:  8.20E+5nMAssay Description:Compound was tested for inhibitory activity against alpha-chymotrypsinMore data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284351(2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid ter...)
Show SMILES CC(C)(C)OC(=O)N1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H13NO4/c1-13(2,3)18-12(17)14-9-7-5-4-6-8(9)10(15)11(14)16/h4-7H,1-3H3
Affinity DataKi: >2.00E+6nMAssay Description:Inhibition constant of the compound against Alpha-chymotrypsin inhibitor was determinedMore data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287591((S)-3-Acetylamino-2-fluoro-4-phenyl-butyric acid m...)
Show SMILES COC(=O)C(F)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C13H16FNO3/c1-9(16)15-11(12(14)13(17)18-2)8-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12?/m0/s1
Affinity DataKi:  6.44E+6nMpH: 7.8Assay Description:Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.More data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287591((S)-3-Acetylamino-2-fluoro-4-phenyl-butyric acid m...)
Show SMILES COC(=O)C(F)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C13H16FNO3/c1-9(16)15-11(12(14)13(17)18-2)8-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12?/m0/s1
Affinity DataKi:  1.91E+7nMpH: 7.8Assay Description:Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.More data for this Ligand-Target Pair
In DepthDetails Article