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Compile Data Set for Download or QSAR

Found 341 hits with Last Name = 'mao' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4227
PNG
(AHPBA 35a | Z-Asn.(2S,3S)-AHPBA-[3(R)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23?,25-,26-/m0/s1
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0.100 -59.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060760
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4216
PNG
(AHPBA 24a | Z.Asn-(2S,3S)-AHPBA-[4(S)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21?,22-,23-,24-,26-/m0/s1
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1 -53.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4224
PNG
(AHPBA 32a | Z.Asn.( 2S,3S).AHPBA. [ 4( S)-morpholi...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C35H48N6O8/c1-35(2,3)39-32(45)28-19-25(40-14-16-48-17-15-40)21-41(28)33(46)30(43)26(18-23-10-6-4-7-11-23)37-31(44)27(20-29(36)42)38-34(47)49-22-24-12-8-5-9-13-24/h4-13,25-28,30,43H,14-22H2,1-3H3,(H2,36,42)(H,37,44)(H,38,47)(H,39,45)/t25?,26-,27-,28-,30-/m0/s1
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1 -53.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060746
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060739
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060741
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060755
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H41N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,19,26,28-29H,12,17-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060752
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C28H45N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h16,20-21,23,25-26H,3-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4236
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES COc1cccc2cc(oc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H40ClN5O8/c1-33(2,3)38-30(43)23-15-20(34)17-39(23)32(45)27(41)21(13-18-9-6-5-7-10-18)36-29(42)22(16-26(35)40)37-31(44)25-14-19-11-8-12-24(46-4)28(19)47-25/h5-12,14,20-23,27,41H,13,15-17H2,1-4H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/t20-,21-,22-,23-,27-/m0/s1
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4.5 -49.6n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4230
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1
Show InChI InChI=1S/C32H38ClN7O6/c1-32(2,3)39-30(45)25-14-19(33)17-40(25)31(46)27(42)22(13-18-9-5-4-6-10-18)37-28(43)23(15-26(34)41)38-29(44)24-16-35-20-11-7-8-12-21(20)36-24/h4-12,16,19,22-23,25,27,42H,13-15,17H2,1-3H3,(H2,34,41)(H,37,43)(H,38,44)(H,39,45)/t19-,22-,23-,25-,27-/m0/s1
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4.70 -49.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM50330441
PNG
(3-amino-2-(4-(4-(quinolin-2-yl)piperazin-1-yl)buty...)
Show SMILES Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
Show InChI InChI=1S/C25H32N6O/c26-31-24(28-22-10-4-2-8-20(22)25(31)32)11-5-6-14-29-15-17-30(18-16-29)23-13-12-19-7-1-3-9-21(19)27-23/h1,3,7,9,12-13H,2,4-6,8,10-11,14-18,26H2
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4.72n/an/an/an/an/an/an/an/a



ASKA Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3 receptor


J Med Chem 53: 7549-63 (2010)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060759
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4218
PNG
(AHPBA 26a | Z.Asn-(2S,3S).AHPBA.[4(S).chloro]Pro t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/m0/s1
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8 -48.1n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060745
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060748
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H33N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,23,25-26H,9,14-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060747
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C29H33Cl2N5O4S/c1-18-13-27(32)34-19(2)22(18)16-33-28(37)26-9-6-12-36(26)29(38)25(15-21-10-11-23(30)24(31)14-21)35-41(39,40)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,25-26,35H,6,9,12,15-17H2,1-2H3,(H2,32,34)(H,33,37)/t25-,26+/m1/s1
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060751
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H29N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,21,23-24H,7,12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4231
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C32H38ClFN6O6/c1-32(2,3)39-30(45)25-14-19(33)16-40(25)31(46)27(42)22(11-17-7-5-4-6-8-17)37-29(44)24(15-26(35)41)38-28(43)23-13-18-12-20(34)9-10-21(18)36-23/h4-10,12-13,19,22,24-25,27,36,42H,11,14-16H2,1-3H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t19-,22-,24-,25-,27-/m0/s1
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12.5 -46.9n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4225
PNG
(AHPBA 33a | Z-Asn.(2S,3S)-AHPBA.(4.oxo)Pro tert-bu...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H39N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,22-24,26,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t22-,23-,24-,26-/m0/s1
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12.5 -46.9n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4229
PNG
(AHPBA 37a | Z-Asn.(2S,3S)-AHPBA.[3(S)-chloro]Pro t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1[C@@H](Cl)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)25-21(32)14-15-37(25)29(42)26(39)22(16-19-10-6-4-7-11-19)34-27(40)23(17-24(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22-,23-,25-,26-/m0/s1
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14.5 -46.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4234
PNG
((1-Methylindazole-3-carbonyl)-Asn-(2S,3S)-AHPBA-[4...)
Show SMILES Cn1nc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12
Show InChI InChI=1S/C32H40ClN7O6/c1-32(2,3)37-29(44)24-15-19(33)17-40(24)31(46)27(42)21(14-18-10-6-5-7-11-18)35-28(43)22(16-25(34)41)36-30(45)26-20-12-8-9-13-23(20)39(4)38-26/h5-13,19,21-22,24,27,42H,14-17H2,1-4H3,(H2,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,21-,22-,24-,27-/m0/s1
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16 -46.3n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4221
PNG
(AHPBA 29a | Z-Asn-(2S,3S)-AHPBA- [4(S)-fluoro] Pro...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40FN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/m0/s1
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18 -46.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4233
PNG
((1-Methylindole- 3 -carbonyl)- Asn - (2S,3S)-AHPBA...)
Show SMILES Cn1cc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12
Show InChI InChI=1S/C33H41ClN6O6/c1-33(2,3)38-31(45)26-15-20(34)17-40(26)32(46)28(42)23(14-19-10-6-5-7-11-19)36-30(44)24(16-27(35)41)37-29(43)22-18-39(4)25-13-9-8-12-21(22)25/h5-13,18,20,23-24,26,28,42H,14-17H2,1-4H3,(H2,35,41)(H,36,44)(H,37,43)(H,38,45)/t20-,23-,24-,26-,28-/m0/s1
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20 -45.7n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4232
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H41ClN6O7/c1-33(2,3)39-31(45)26-15-20(34)17-40(26)32(46)28(42)23(12-18-8-6-5-7-9-18)37-30(44)25(16-27(35)41)38-29(43)24-14-19-13-21(47-4)10-11-22(19)36-24/h5-11,13-14,20,23,25-26,28,36,42H,12,15-17H2,1-4H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t20-,23-,25-,26-,28-/m0/s1
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21.5 -45.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4220
PNG
(AHPBA 28a | Z-Asn-(2S,3S)-AHPBA.[4(S)-bromo]Pro te...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(Br)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40BrN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/m0/s1
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22.5 -45.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4235
PNG
((2S)-2-(1,2-benzoxazol-3-ylformamido)-N-[(2S,3S)-4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1noc2ccccc12
Show InChI InChI=1S/C31H37ClN6O7/c1-31(2,3)36-28(42)22-14-18(32)16-38(22)30(44)26(40)20(13-17-9-5-4-6-10-17)34-27(41)21(15-24(33)39)35-29(43)25-19-11-7-8-12-23(19)45-37-25/h4-12,18,20-22,26,40H,13-16H2,1-3H3,(H2,33,39)(H,34,41)(H,35,43)(H,36,42)/t18-,20-,21-,22-,26-/m0/s1
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28 -44.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4228
PNG
(AHPBA 36a | Z.Asn-(2S,3S).AHPBA.[3(S)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23-,25-,26-/m0/s1
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32 -44.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4222
PNG
(AHPBA 30a | Z.Asn-(2S,3S)-AHPBA.(4,4-difluoro)Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H39F2N5O7/c1-30(2,3)37-27(42)23-16-31(32,33)18-38(23)28(43)25(40)21(14-19-10-6-4-7-11-19)35-26(41)22(15-24(34)39)36-29(44)45-17-20-12-8-5-9-13-20/h4-13,21-23,25,40H,14-18H2,1-3H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t21-,22-,23-,25-/m0/s1
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35 -44.3n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4217
PNG
(AHPBA 25a | Z.Asn.(2S,3S).AHPBA-[4(R).hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22+,23+,24+,26+/m1/s1
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56 -43.1n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4215
PNG
(AHPBA 1a | benzyl N-[(1S)-1-{[(2S,3S)-4-[(2S)-2-(t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1
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57.5 -43.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060740
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
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70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4219
PNG
(AHPBA 27a | Z-Asn-( 2S,3S).AHPBA. [ 4(R ).chloro ]...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22+,23+,24+,26+/m1/s1
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90 -41.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4226
PNG
(AHPBA 34a | Z-Asn-(2S,3S)-AHPBA.(4,4-dimethoxy)Pro...)
Show SMILES COC1(C[C@H](N(C1)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C)OC
Show InChI InChI=1S/C33H45N5O9/c1-32(2,3)37-29(42)25-18-33(45-4,46-5)20-38(25)30(43)27(40)23(16-21-12-8-6-9-13-21)35-28(41)24(17-26(34)39)36-31(44)47-19-22-14-10-7-11-15-22/h6-15,23-25,27,40H,16-20H2,1-5H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t23-,24-,25-,27-/m0/s1
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92 -41.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060754
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4223
PNG
(AHPBA 31a | Z.Asn-(2S,3S)-AHPBA-[ 4(S)-phenylthio]...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Sc1ccccc1
Show InChI InChI=1S/C37H45N5O7S/c1-37(2,3)41-34(46)30-20-27(50-26-17-11-6-12-18-26)22-42(30)35(47)32(44)28(19-24-13-7-4-8-14-24)39-33(45)29(21-31(38)43)40-36(48)49-23-25-15-9-5-10-16-25/h4-18,27-30,32,44H,19-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t27?,28-,29-,30-,32-/m0/s1
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125 -41.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060744
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
Show InChI InChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060742
PNG
(((R)-2-{(S)-2-[(2-Amino-thiazol-4-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C29H47N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h18-20,22-24H,4-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060749
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C24H27N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h1-6,8-11,15,19-21H,7,12-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060761
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
Show InChI InChI=1S/C25H27Cl2N5O4S2/c26-19-9-8-17(11-20(19)27)12-21(31-38(35,36)15-16-5-2-1-3-6-16)24(34)32-10-4-7-22(32)23(33)29-13-18-14-37-25(28)30-18/h1-3,5-6,8-9,11,14,21-22,31H,4,7,10,12-13,15H2,(H2,28,30)(H,29,33)/t21-,22+/m1/s1
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060757
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2cccnc2)cc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4S/c28-22-11-10-20(14-23(22)29)15-24(32-38(36,37)18-19-6-2-1-3-7-19)27(35)33-13-5-9-25(33)26(34)31-17-21-8-4-12-30-16-21/h1-4,6-8,10-12,14,16,24-25,32H,5,9,13,15,17-18H2,(H,31,34)/t24-,25+/m1/s1
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380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060739
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
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430n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060750
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Clc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)cc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4S/c28-22-9-8-21(15-23(22)29)16-24(32-38(36,37)18-20-5-2-1-3-6-20)27(35)33-14-4-7-25(33)26(34)31-17-19-10-12-30-13-11-19/h1-3,5-6,8-13,15,24-25,32H,4,7,14,16-18H2,(H,31,34)/t24-,25+/m1/s1
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510n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060756
PNG
(((R)-2-{(S)-2-[(5-Amino-thiophen-3-ylmethyl)-carba...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1
Show InChI InChI=1S/C30H48N4O4S/c1-30(2,3)38-29(37)33-26(25(21-11-6-4-7-12-21)22-13-8-5-9-14-22)28(36)34-16-10-15-23(34)27(35)32-18-20-17-24(31)39-19-20/h17,19,21-23,25-26H,4-16,18,31H2,1-3H3,(H,32,35)(H,33,37)/t23-,26+/m0/s1
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560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060741
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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657n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Thrombin


(Homo sapiens (Human))
BDBM50060753
PNG
(((R)-2-{(S)-2-[(2-Amino-thiazol-4-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1
Show InChI InChI=1S/C29H35N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h4-9,11-14,18,22-24H,10,15-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060760
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060759
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h4-9,11-14,16-17,19,24,26-27H,10,15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060746
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
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