Compile Data Set for Download or QSAR
Found 180 Enz. Inhib. hit(s) with Target = 'Chymotrypsinogen B'
TargetChymotrypsinogen B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520048(CHEMBL4450993)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Show InChI InChI=1S/C71H92N14O20S2/c1-4-38(2)58-68(102)81-51-37-107-106-36-50(80-61(95)45(30-40-14-7-5-8-15-40)74-55(88)34-72-60(94)47(33-57(91)92)77-66(100)52-18-11-27-83(52)70(104)48(78-65(51)99)32-41-16-9-6-10-17-41)64(98)73-39(3)59(93)76-46(31-42-21-23-43(87)24-22-42)62(96)79-49(35-86)63(97)75-44(25-26-56(89)90)69(103)85-29-13-20-54(85)71(105)84-28-12-19-53(84)67(101)82-58/h5-10,14-17,21-24,38-39,44-54,58,86-87H,4,11-13,18-20,25-37H2,1-3H3,(H,72,94)(H,73,98)(H,74,88)(H,75,97)(H,76,93)(H,77,100)(H,78,99)(H,79,96)(H,80,95)(H,81,102)(H,82,101)(H,89,90)(H,91,92)/t38-,39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1
Affinity DataKi:  0.420nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520063(CHEMBL4586444)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O
Show InChI InChI=1S/C69H97N17O21S2/c1-4-35(2)54-64(103)81-46-33-108-109-34-47(80-57(96)40(14-8-24-72-69(70)71)74-51(90)31-73-56(95)43(30-53(93)94)76-62(101)48-15-9-25-84(48)67(106)44(78-60(46)99)29-37-12-6-5-7-13-37)61(100)83-55(36(3)88)65(104)77-42(28-38-18-20-39(89)21-19-38)58(97)79-45(32-87)59(98)75-41(22-23-52(91)92)66(105)86-27-11-17-50(86)68(107)85-26-10-16-49(85)63(102)82-54/h5-7,12-13,18-21,35-36,40-50,54-55,87-89H,4,8-11,14-17,22-34H2,1-3H3,(H,73,95)(H,74,90)(H,75,98)(H,76,101)(H,77,104)(H,78,99)(H,79,97)(H,80,96)(H,81,103)(H,82,102)(H,83,100)(H,91,92)(H,93,94)(H4,70,71,72)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1
Affinity DataKi:  0.880nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520058(CHEMBL4469390)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Show InChI InChI=1S/C81H98N14O18S2/c1-4-46(2)68-78(110)91-62-45-115-114-44-61(90-71(103)55(37-48-17-8-5-9-18-48)84-66(98)42-82-70(102)57(41-67(99)100)86-76(108)63-23-14-34-93(63)79(111)58(88-75(62)107)39-49-19-10-6-11-20-49)74(106)83-47(3)69(101)85-56(38-51-28-32-54(97)33-29-51)72(104)89-60(43-96)73(105)87-59(40-50-26-30-53(31-27-50)52-21-12-7-13-22-52)80(112)95-36-16-25-65(95)81(113)94-35-15-24-64(94)77(109)92-68/h5-13,17-22,26-33,46-47,55-65,68,96-97H,4,14-16,23-25,34-45H2,1-3H3,(H,82,102)(H,83,106)(H,84,98)(H,85,101)(H,86,108)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H,91,110)(H,92,109)(H,99,100)/t46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
Affinity DataKi:  1.5nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520064(CHEMBL4590739)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C68H93N17O23S2/c1-34(87)54-64(105)77-41(27-36-15-17-37(88)18-16-36)58(99)79-44(31-86)59(100)75-40(20-22-52(92)93)65(106)85-26-8-14-49(85)67(108)84-25-7-13-48(84)62(103)74-39(19-21-51(90)91)57(98)80-45-32-109-110-33-46(61(102)82-54)81-56(97)38(11-5-23-71-68(69)70)73-50(89)30-72-55(96)42(29-53(94)95)76-63(104)47-12-6-24-83(47)66(107)43(78-60(45)101)28-35-9-3-2-4-10-35/h2-4,9-10,15-18,34,38-49,54,86-88H,5-8,11-14,19-33H2,1H3,(H,72,96)(H,73,89)(H,74,103)(H,75,100)(H,76,104)(H,77,105)(H,78,101)(H,79,99)(H,80,98)(H,81,97)(H,82,102)(H,90,91)(H,92,93)(H,94,95)(H4,69,70,71)/t34-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54+/m1/s1
Affinity DataKi:  11nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50541586(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
Affinity DataKi:  20nMAssay Description:Inhibition of human chymotrypsin by spectrophotometryMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520051(CHEMBL4592765)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C70H98N18O21S2/c1-3-36(2)56-66(106)84-48-35-111-110-34-47(83-58(98)40(13-7-25-74-70(72)73)76-53(92)32-75-57(97)44(31-55(95)96)80-64(104)49-14-8-26-86(49)68(108)45(81-63(48)103)30-37-11-5-4-6-12-37)62(102)77-41(21-23-52(71)91)59(99)79-43(29-38-17-19-39(90)20-18-38)60(100)82-46(33-89)61(101)78-42(22-24-54(93)94)67(107)88-28-10-16-51(88)69(109)87-27-9-15-50(87)65(105)85-56/h4-6,11-12,17-20,36,40-51,56,89-90H,3,7-10,13-16,21-35H2,1-2H3,(H2,71,91)(H,75,97)(H,76,92)(H,77,102)(H,78,101)(H,79,99)(H,80,104)(H,81,103)(H,82,100)(H,83,98)(H,84,106)(H,85,105)(H,93,94)(H,95,96)(H4,72,73,74)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1
Affinity DataKi:  150nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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
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
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520049(CHEMBL4560112)
Show SMILES NC(=O)CC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C69H93ClN18O22S2/c70-37-16-14-36(15-17-37)28-42-60(102)83-45(32-89)61(103)79-41(20-23-54(94)95)66(108)88-27-7-13-50(88)68(110)87-26-6-12-49(87)64(106)78-40(19-22-53(92)93)59(101)85-47-34-112-111-33-46(62(104)77-39(58(100)80-42)18-21-51(71)90)84-57(99)38(10-4-24-74-69(72)73)76-52(91)31-75-56(98)43(30-55(96)97)81-65(107)48-11-5-25-86(48)67(109)44(82-63(47)105)29-35-8-2-1-3-9-35/h1-3,8-9,14-17,38-50,89H,4-7,10-13,18-34H2,(H2,71,90)(H,75,98)(H,76,91)(H,77,104)(H,78,106)(H,79,103)(H,80,100)(H,81,107)(H,82,105)(H,83,102)(H,84,99)(H,85,101)(H,92,93)(H,94,95)(H,96,97)(H4,72,73,74)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
Affinity DataKi:  330nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50502655(CHEMBL4560512)
Show SMILES CCCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N2
Show InChI InChI=1S/C78H100N16O19S2/c1-4-12-50-67(102)88-56(39-95)70(105)86-54(35-45-22-28-49(97)29-23-45)76(111)94-32-11-17-61(94)78(113)93-31-10-16-60(93)74(109)91-65(42(3)5-2)75(110)90-58-41-115-114-40-57(71(106)84-52(69(104)83-50)34-44-20-26-48(96)27-21-44)89-68(103)51(33-43-18-24-47(25-19-43)46-13-7-6-8-14-46)82-64(100)38-81-66(101)53(36-62(79)98)85-73(108)59-15-9-30-92(59)77(112)55(37-63(80)99)87-72(58)107/h6-8,13-14,18-29,42,50-61,65,95-97H,4-5,9-12,15-17,30-41H2,1-3H3,(H2,79,98)(H2,80,99)(H,81,101)(H,82,100)(H,83,104)(H,84,106)(H,85,108)(H,86,105)(H,87,107)(H,88,102)(H,89,103)(H,90,110)(H,91,109)/t42-,50?,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,65-/m0/s1
Affinity DataKi:  463nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate by fluorescence based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520061(CHEMBL4556207)
Show SMILES NC(=O)CC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(cc3)[N+]([O-])=O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C69H93N19O24S2/c70-51(90)21-18-39-58(100)79-42(28-36-14-16-37(17-15-36)88(111)112)60(102)82-45(32-89)61(103)78-41(20-23-54(94)95)66(108)87-27-7-13-50(87)68(110)86-26-6-12-49(86)64(106)77-40(19-22-53(92)93)59(101)84-47-34-114-113-33-46(62(104)76-39)83-57(99)38(10-4-24-73-69(71)72)75-52(91)31-74-56(98)43(30-55(96)97)80-65(107)48-11-5-25-85(48)67(109)44(81-63(47)105)29-35-8-2-1-3-9-35/h1-3,8-9,14-17,38-50,89H,4-7,10-13,18-34H2,(H2,70,90)(H,74,98)(H,75,91)(H,76,104)(H,77,106)(H,78,103)(H,79,100)(H,80,107)(H,81,105)(H,82,102)(H,83,99)(H,84,101)(H,92,93)(H,94,95)(H,96,97)(H4,71,72,73)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
Affinity DataKi:  920nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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 B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520060(CHEMBL4465306)
Show SMILES Cc1ccc(C[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N3)cc1
Show InChI InChI=1S/C70H96N18O22S2/c1-36-15-17-38(18-16-36)29-43-61(102)83-46(33-89)62(103)79-42(21-24-55(94)95)67(108)88-28-8-14-51(88)69(110)87-27-7-13-50(87)65(106)78-41(20-23-54(92)93)60(101)85-48-35-112-111-34-47(63(104)77-40(59(100)80-43)19-22-52(71)90)84-58(99)39(11-5-25-74-70(72)73)76-53(91)32-75-57(98)44(31-56(96)97)81-66(107)49-12-6-26-86(49)68(109)45(82-64(48)105)30-37-9-3-2-4-10-37/h2-4,9-10,15-18,39-51,89H,5-8,11-14,19-35H2,1H3,(H2,71,90)(H,75,98)(H,76,91)(H,77,104)(H,78,106)(H,79,103)(H,80,100)(H,81,107)(H,82,105)(H,83,102)(H,84,99)(H,85,101)(H,92,93)(H,94,95)(H,96,97)(H4,72,73,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
Affinity DataKi:  1.50E+3nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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
LigandPNGBDBM50284625((3R,4S)-3-Benzyl-4-bromomethyl-oxetan-2-one | CHEM...)
Show SMILES BrC[C@H]1OC(=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C11H11BrO2/c12-7-10-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1
Affinity DataKi:  2.55E+3nMAssay Description:Inhibition of Alpha-chymotrypsin was determined by competitive substrate assay methodMore data for this Ligand-Target Pair
In DepthDetails Article
TargetChymotrypsinogen B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50520050(CHEMBL4457132)
Show SMILES NC(=O)CC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C69H94N18O23S2/c70-51(90)21-18-39-58(100)79-42(28-36-14-16-37(89)17-15-36)60(102)82-45(32-88)61(103)78-41(20-23-54(94)95)66(108)87-27-7-13-50(87)68(110)86-26-6-12-49(86)64(106)77-40(19-22-53(92)93)59(101)84-47-34-112-111-33-46(62(104)76-39)83-57(99)38(10-4-24-73-69(71)72)75-52(91)31-74-56(98)43(30-55(96)97)80-65(107)48-11-5-25-85(48)67(109)44(81-63(47)105)29-35-8-2-1-3-9-35/h1-3,8-9,14-17,38-50,88-89H,4-7,10-13,18-34H2,(H2,70,90)(H,74,98)(H,75,91)(H,76,104)(H,77,106)(H,78,103)(H,79,100)(H,80,107)(H,81,105)(H,82,102)(H,83,99)(H,84,101)(H,92,93)(H,94,95)(H,96,97)(H4,71,72,73)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
Affinity DataKi:  2.90E+3nMAssay Description:Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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
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
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
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
LigandPNGBDBM50175075((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
Affinity DataKi:  9.42E+3nMAssay Description:Binding affinity to chymotrypsinMore data for this Ligand-Target Pair
TargetChymotrypsinogen B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50504368(CHEMBL4435573)
Show SMILES CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C\C4=N/OCC3(C)COC3)CC[C@H]12
Show InChI InChI=1S/C27H43NO4/c1-6-31-22(29)26(5)11-7-10-25(4)19(26)9-13-27-14-21(24(3,15-27)12-8-20(25)27)28-32-18-23(2)16-30-17-23/h19-20H,6-18H2,1-5H3/b28-21+/t19-,20-,24-,25+,26+,27-/m0/s1
Affinity DataKi:  1.24E+4nMAssay Description:Inhibition of human chymotrypsin using S-2586 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogeni...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B2(Homo sapiens)
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50504369(CHEMBL4439549)
Show SMILES CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C\C4=N/OCc3ccsc3)CC[C@H]12
Show InChI InChI=1S/C27H39NO3S/c1-5-30-23(29)26(4)11-6-10-25(3)20(26)8-13-27-15-22(24(2,18-27)12-7-21(25)27)28-31-16-19-9-14-32-17-19/h9,14,17,20-21H,5-8,10-13,15-16,18H2,1-4H3/b28-22+/t20-,21-,24-,25+,26+,27-/m0/s1
Affinity DataKi:  1.63E+4nMAssay Description:Inhibition of human chymotrypsin using S-2586 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogeni...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM12657(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
Affinity DataKi: >1.70E+4nMAssay Description:Tested in vitro for inhibition of human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM12657(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
Affinity DataKi: >1.70E+4nMAssay Description:In vitro activity against human Chymotrypsinogen B1More 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
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
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
LigandPNGBDBM50152750(2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carbonyl...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C35H49F2N7O6/c1-35(2,3)29(43-31(47)26(19-8-5-4-6-9-19)42-30(46)24-17-38-14-15-39-24)34(50)44-18-20-10-7-11-22(20)27(44)32(48)41-23(16-25(36)37)28(45)33(49)40-21-12-13-21/h14-15,17,19-23,25-27,29H,4-13,16,18H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t20?,22?,23?,26-,27-,29+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50152751(2-((S)-2-{(S)-2-Cyclohexyl-2-[((R)-pyrazine-2-carb...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
Show InChI InChI=1S/C41H57N7O6/c1-6-14-30(34(49)39(53)44-25(2)26-15-9-7-10-16-26)45-38(52)33-29-20-13-19-28(29)24-48(33)40(54)35(41(3,4)5)47-37(51)32(27-17-11-8-12-18-27)46-36(50)31-23-42-21-22-43-31/h7,9-10,15-16,21-23,25,27-30,32-33,35H,6,8,11-14,17-20,24H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t25-,28?,29?,30?,32+,33+,35-/m1/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50152754(2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carbonyl...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22?,24?,25?,27-,28-,30+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50152753((S)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[(pyrazi...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-7-10-23(27(42)32(46)37-21-13-14-21)38-31(45)26-22-12-9-11-20(22)18-41(26)33(47)28(34(4,5)6)40-30(44)25(19(3)8-2)39-29(43)24-17-35-15-16-36-24/h15-17,19-23,25-26,28H,7-14,18H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t19?,20?,22?,23?,25-,26-,28+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50152755(2-((S)-2-{(S)-3-Methoxy-2-[(pyrazine-2-carbonyl)-a...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O7/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(3,4)5)39-29(43)24(18(2)47-6)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t18?,19?,21?,22?,24-,25-,27+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50152752((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50152748((S)-2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carb...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
Show InChI InChI=1S/C37H57N7O6/c1-7-13-26(30(45)35(49)40-22(3)8-2)41-34(48)29-25-17-12-16-24(25)21-44(29)36(50)31(37(4,5)6)43-33(47)28(23-14-10-9-11-15-23)42-32(46)27-20-38-18-19-39-27/h18-20,22-26,28-29,31H,7-17,21H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t22-,24?,25?,26?,28+,29+,31-/m1/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
TargetChymotrypsinogen B(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50137733((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
Affinity DataKi: >5.00E+4nMAssay Description:Binding affinity towards human ChymotrypsinogenMore data for this Ligand-Target Pair
Displayed 1 to 50 (of 180 total ) | Next | Last >>
Jump to: