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Compile Data Set for Download or QSAR

Found 222 hits with Last Name = 'grootenhuis' and Initial = 'pd'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50118719
PNG
(7-Amino-3-{[1-(2-amino-3-cyclohexyl-propionyl)-pyr...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(O)=O
Show InChI InChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
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 0.140n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118730
PNG
(7-Amino-3-(2-{[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C25H42N4O7/c26-13-7-6-12-19(23(33)25(35)36)28-21(30)16-29(18-10-4-5-11-18)24(34)20(27-15-22(31)32)14-17-8-2-1-3-9-17/h17-20,27H,1-16,26H2,(H,28,30)(H,31,32)(H,35,36)/t19-,20+/m0/s1
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 0.210n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118728
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C24H40N4O7/c25-12-6-4-10-17(21(31)24(34)35)27-22(32)19-11-5-7-13-28(19)23(33)18(26-15-20(29)30)14-16-8-2-1-3-9-16/h16-19,26H,1-15,25H2,(H,27,32)(H,29,30)(H,34,35)/t17-,18+,19-/m0/s1
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 0.290n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118739
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C23H38N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h15-18,25H,1-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
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 0.290n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118732
PNG
(1-(2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)
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 0.300n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.320n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118729
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O |c:10|
Show InChI InChI=1S/C23H36N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h6,10,15-18,25H,1-5,7-9,11-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
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 0.330n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118731
PNG
((2-{2-[5-Amino-1-(oxazole-2-carbonyl)-pentylcarbam...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1ncco1
Show InChI InChI=1S/C25H39N5O6/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
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 0.420n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118735
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C22H36N4O7/c23-10-5-4-8-15(19(29)22(32)33)25-20(30)17-9-11-26(17)21(31)16(24-13-18(27)28)12-14-6-2-1-3-7-14/h14-17,24H,1-13,23H2,(H,25,30)(H,27,28)(H,32,33)/t15-,16+,17-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM69602
PNG
(2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[2-(2,6-dim...)
Show SMILES COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
Show InChI InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
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 0.540n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118738
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C27H44N4O7/c28-13-7-6-11-19(24(34)27(37)38)30-25(35)22-15-18-10-4-5-12-21(18)31(22)26(36)20(29-16-23(32)33)14-17-8-2-1-3-9-17/h17-22,29H,1-16,28H2,(H,30,35)(H,32,33)(H,37,38)/t18?,19-,20+,21?,22-/m0/s1
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 0.820n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118718
PNG
(CHEMBL343804 | {2-[2-(5-Amino-1-phenethylaminooxal...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C31H47N5O6/c32-17-8-7-14-24(28(39)30(41)33-18-16-22-10-3-1-4-11-22)35-29(40)26-15-9-19-36(26)31(42)25(34-21-27(37)38)20-23-12-5-2-6-13-23/h1,3-4,10-11,23-26,34H,2,5-9,12-21,32H2,(H,33,41)(H,35,40)(H,37,38)/t24-,25+,26-/m0/s1
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 0.840n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 1n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118723
PNG
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6]-1=O)-[#7]-[#6]=O |r,t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
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 1n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118727
PNG
(2-((R)-1-((S)-2-(((S)-7-amino-1-isopropoxy-1,2-dio...)
Show SMILES CC(C)OC(=O)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C26H44N4O7/c1-17(2)37-26(36)23(33)19(11-6-7-13-27)29-24(34)21-12-8-14-30(21)25(35)20(28-16-22(31)32)15-18-9-4-3-5-10-18/h17-21,28H,3-16,27H2,1-2H3,(H,29,34)(H,31,32)/t19-,20+,21-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118720
PNG
(7-Amino-3-{[1-(2-amino-3-phenyl-propionyl)-pyrroli...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C21H30N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h1-3,7-8,15-17H,4-6,9-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM29388
PNG
(Exanta | Melagatran | US11584714, Compound 999)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50118717
PNG
((S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-y...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1
Show InChI InChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118737
PNG
((2-{2-[5-Amino-1-(thiazole-2-carbonyl)-pentylcarba...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1nccs1
Show InChI InChI=1S/C25H39N5O5S/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118721
PNG
((S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-y...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
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 3.5n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50472725
PNG
(CHEMBL90588 | CHIR-2279)
Show SMILES NC(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CNCCc1ccc(O)cc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H36N4O4/c35-32(40)24-37(22-20-26-7-3-1-4-8-26)34(42)25-38(30-15-13-29(14-16-30)28-9-5-2-6-10-28)33(41)23-36-21-19-27-11-17-31(39)18-12-27/h1-18,36,39H,19-25H2,(H2,35,40)
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 5n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118722
PNG
(2-Amino-N-{[5-amino-1-(thiazole-2-carbonyl)-pentyl...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N5O3S/c24-11-5-4-8-19(21(30)22-26-12-13-32-22)27-20(29)15-28(17-9-10-17)23(31)18(25)14-16-6-2-1-3-7-16/h12-13,16-19H,1-11,14-15,24-25H2,(H,27,29)/t18-,19+/m1/s1
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 13n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118725
PNG
(7-Amino-3-{[1-(3-carboxy-2-phenylmethanesulfonylam...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NS(=O)(=O)Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C23H32N4O9S/c24-11-5-4-9-16(20(30)23(33)34)25-21(31)18-10-6-12-27(18)22(32)17(13-19(28)29)26-37(35,36)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,26H,4-6,9-14,24H2,(H,25,31)(H,28,29)(H,33,34)/t16-,17-,18-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073316
PNG
(CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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 15n/an/an/an/an/an/an/an/a



NV Organon Scientific Development Group

Curated by ChEMBL


Assay Description
The inhibitory activity of the compound was tested against thrombin (IIa)

Bioorg Med Chem Lett 8: 3603-8 (1999)


BindingDB Entry DOI: 10.7270/Q20P0Z5B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 19n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118734
PNG
(6-Amino-2-[2-(5-{[1-(2-amino-3-phenyl-propionyl)-p...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H55N9O7/c39-20-8-7-15-29(37(53)54)46-34(50)30(24-26-13-5-2-6-14-26)44-33(49)19-18-32(48)28(16-9-21-43-38(41)42)45-35(51)31-17-10-22-47(31)36(52)27(40)23-25-11-3-1-4-12-25/h1-6,11-14,27-31H,7-10,15-24,39-40H2,(H,44,49)(H,45,51)(H,46,50)(H,53,54)(H4,41,42,43)/t27-,28+,29+,30+,31+/m1/s1
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 28n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113209
PNG
((1E)-N'-(2-chlorophenyl)-N-(3-ethynylphenyl)-2-oxo...)
Show SMILES CC(=O)C(Nc1cccc(c1)C#C)=NNc1ccccc1Cl |w:13.14|
Show InChI InChI=1S/C17H14ClN3O/c1-3-13-7-6-8-14(11-13)19-17(12(2)22)21-20-16-10-5-4-9-15(16)18/h1,4-11,20H,2H3,(H,19,21)
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 35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113201
PNG
((1E)-N-(3-fluorophenyl)-N'-(2-methylphenyl)-2-oxop...)
Show SMILES CC(=O)C(Nc1cccc(F)c1)=NNc1ccccc1C |w:12.13|
Show InChI InChI=1S/C16H16FN3O/c1-11-6-3-4-9-15(11)19-20-16(12(2)21)18-14-8-5-7-13(17)10-14/h3-10,19H,1-2H3,(H,18,20)
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 43n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113189
PNG
((1E)-N'-(2-chlorophenyl)-N-(3-fluorophenyl)-2-oxop...)
Show SMILES CC(=O)C(Nc1cccc(F)c1)=NNc1ccccc1Cl |w:12.13|
Show InChI InChI=1S/C15H13ClFN3O/c1-10(21)15(18-12-6-4-5-11(17)9-12)20-19-14-8-3-2-7-13(14)16/h2-9,19H,1H3,(H,18,20)
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 43n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113184
PNG
((1E)-N-(3-chlorophenyl)-N'-(2-nitrophenyl)-2-oxopr...)
Show SMILES CC(=O)C([N-]c1cccc(Cl)c1)=[NH+]Nc1ccccc1[N+]([O-])=O |w:12.13|
Show InChI InChI=1S/C15H12ClN4O3/c1-10(21)15(17-12-6-4-5-11(16)9-12)19-18-13-7-2-3-8-14(13)20(22)23/h2-9H,1H3,(H-,17,18,19,21)/q-1/p+1
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 51n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113181
PNG
((1E)-N-(3-ethynylphenyl)-N'-(2-methylphenyl)-2-oxo...)
Show SMILES CC(=O)C(Nc1cccc(c1)C#C)=NNc1ccccc1C |w:13.14|
Show InChI InChI=1S/C18H17N3O/c1-4-15-9-7-10-16(12-15)19-18(14(3)22)21-20-17-11-6-5-8-13(17)2/h1,5-12,20H,2-3H3,(H,19,21)
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 62n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113188
PNG
((1E)-N-(3-ethynylphenyl)-2-oxo-N'-[2-(trifluoromet...)
Show SMILES CC(=O)C(Nc1cccc(c1)C#C)=NNc1ccccc1C(F)(F)F |w:13.14|
Show InChI InChI=1S/C18H14F3N3O/c1-3-13-7-6-8-14(11-13)22-17(12(2)25)24-23-16-10-5-4-9-15(16)18(19,20)21/h1,4-11,23H,2H3,(H,22,24)
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 66n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113206
PNG
((1E)-N'-(2-chlorophenyl)-N-(3-methylphenyl)-2-oxop...)
Show SMILES CC(=O)C(Nc1cccc(C)c1)=NNc1ccccc1Cl |w:12.13|
Show InChI InChI=1S/C16H16ClN3O/c1-11-6-5-7-13(10-11)18-16(12(2)21)20-19-15-9-4-3-8-14(15)17/h3-10,19H,1-2H3,(H,18,20)
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 115n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50472726
PNG
(CHEMBL92380 | CHIR-2283)
Show SMILES NC(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CNCCc1ccc(O)cc1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C34H36N4O5/c35-32(40)24-37(22-20-26-7-3-1-4-8-26)34(42)25-38(33(41)23-36-21-19-27-11-15-29(39)16-12-27)28-13-17-31(18-14-28)43-30-9-5-2-6-10-30/h1-18,36,39H,19-25H2,(H2,35,40)
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 140n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118724
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
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 146n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145742
PNG
((R)-1-(2,4-Dichloro-phenylamino)-4-pyridin-4-yl-1-...)
Show SMILES Cc1ccccc1[C@@H](Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
Show InChI InChI=1S/C22H20Cl2N2O/c1-15-4-2-3-5-18(15)22(26-20-8-7-17(23)14-19(20)24)21(27)9-6-16-10-12-25-13-11-16/h2-5,7-8,10-14,22,26H,6,9H2,1H3/t22-/m1/s1
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 154n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113208
PNG
((1E)-N-(3-fluorophenyl)-2-oxo-N'-[2-(trifluorometh...)
Show SMILES CC(=O)C(Nc1cccc(F)c1)=NNc1ccccc1C(F)(F)F |w:12.13|
Show InChI InChI=1S/C16H13F4N3O/c1-10(24)15(21-12-6-4-5-11(17)9-12)23-22-14-8-3-2-7-13(14)16(18,19)20/h2-9,22H,1H3,(H,21,23)
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 197n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118716
PNG
((S)-1-(3,3-diphenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H34N4O3S/c30-16-8-7-14-24(27(35)29-31-17-19-37-29)32-28(36)25-15-9-18-33(25)26(34)20-23(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,10-13,17,19,23-25H,7-9,14-16,18,20,30H2,(H,32,36)/t24-,25-/m0/s1
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 204n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145735
PNG
(1-(2-Bromo-phenyl)-1-(2,4-dichloro-phenylamino)-4-...)
Show SMILES Clc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2Br)c(Cl)c1
Show InChI InChI=1S/C21H17BrCl2N2O/c22-17-4-2-1-3-16(17)21(26-19-7-6-15(23)13-18(19)24)20(27)8-5-14-9-11-25-12-10-14/h1-4,6-7,9-13,21,26H,5,8H2
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 204n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113199
PNG
((1E)-N-(3-chlorophenyl)-N'-(2-methylphenyl)-2-oxop...)
Show SMILES CC(=O)C(Nc1cccc(Cl)c1)=NNc1ccccc1C |w:12.13|
Show InChI InChI=1S/C16H16ClN3O/c1-11-6-3-4-9-15(11)19-20-16(12(2)21)18-14-8-5-7-13(17)10-14/h3-10,19H,1-2H3,(H,18,20)
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 216n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145751
PNG
((R)-1-(2-Chloro-4-methyl-phenylamino)-4-pyridin-4-...)
Show SMILES Cc1ccc(N[C@@H](C(=O)CCc2ccncc2)c2ccccc2C)c(Cl)c1
Show InChI InChI=1S/C23H23ClN2O/c1-16-7-9-21(20(24)15-16)26-23(19-6-4-3-5-17(19)2)22(27)10-8-18-11-13-25-14-12-18/h3-7,9,11-15,23,26H,8,10H2,1-2H3/t23-/m1/s1
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 244n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113154
PNG
((1E)-N'-(2-methylphenyl)-2-oxo-N-[3-(trifluorometh...)
Show SMILES CC(=O)C(Nc1cccc(c1)C(F)(F)F)=NNc1ccccc1C |w:15.16|
Show InChI InChI=1S/C17H16F3N3O/c1-11-6-3-4-9-15(11)22-23-16(12(2)24)21-14-8-5-7-13(10-14)17(18,19)20/h3-10,22H,1-2H3,(H,21,23)
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 291n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50113190
PNG
((1E)-N'-(2-chlorophenyl)-2-oxo-N-phenylpropanehydr...)
Show SMILES CC(=O)C(Nc1ccccc1)=NNc1ccccc1Cl |w:11.12|
Show InChI InChI=1S/C15H14ClN3O/c1-11(20)15(17-12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)16/h2-10,18H,1H3,(H,17,19)
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 299n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human Corticotropin releasing factor receptor 1

J Med Chem 45: 2123-6 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2VT3
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50472727
PNG
(CHEMBL92379 | CHIR-2276)
Show SMILES NC(=O)CN(C(=O)CN(C(=O)CNCCc1ccc(O)cc1)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C38H36N4O4/c39-36(44)26-41(33-17-13-31(14-18-33)29-7-3-1-4-8-29)38(46)27-42(34-19-15-32(16-20-34)30-9-5-2-6-10-30)37(45)25-40-24-23-28-11-21-35(43)22-12-28/h1-22,40,43H,23-27H2,(H2,39,44)
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 310n/an/an/an/an/an/an/an/a



CombiChem, Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against alpha-1 adrenergic receptor

J Med Chem 43: 2770-4 (2000)


Article DOI: 10.1021/jm990578n
BindingDB Entry DOI: 10.7270/Q23R0WMZ
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145754
PNG
(1-(2,4-Dichloro-phenylamino)-1-(2-ethyl-phenyl)-4-...)
Show SMILES CCc1ccccc1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
Show InChI InChI=1S/C23H22Cl2N2O/c1-2-17-5-3-4-6-19(17)23(27-21-9-8-18(24)15-20(21)25)22(28)10-7-16-11-13-26-14-12-16/h3-6,8-9,11-15,23,27H,2,7,10H2,1H3
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 330n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145731
PNG
(1-(2,4-Dichloro-phenylamino)-1-(2,6-dimethyl-pheny...)
Show SMILES Cc1cccc(C)c1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
Show InChI InChI=1S/C23H22Cl2N2O/c1-15-4-3-5-16(2)22(15)23(27-20-8-7-18(24)14-19(20)25)21(28)9-6-17-10-12-26-13-11-17/h3-5,7-8,10-14,23,27H,6,9H2,1-2H3
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 338n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145749
PNG
(1-(2,4-Dichloro-phenylamino)-4-pyridin-4-yl-1-o-to...)
Show SMILES Cc1ccccc1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
Show InChI InChI=1S/C22H20Cl2N2O/c1-15-4-2-3-5-18(15)22(26-20-8-7-17(23)14-19(20)24)21(27)9-6-16-10-12-25-13-11-16/h2-5,7-8,10-14,22,26H,6,9H2,1H3
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 370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118715
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES CC1(C)CCN([C@@H]1C(=O)N[C@@H](CCCCN)C(=O)C(O)=O)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C25H42N4O7/c1-25(2)11-13-29(21(25)22(33)28-17(10-6-7-12-26)20(32)24(35)36)23(34)18(27-15-19(30)31)14-16-8-4-3-5-9-16/h16-18,21,27H,3-15,26H2,1-2H3,(H,28,33)(H,30,31)(H,35,36)/t17-,18+,21+/m0/s1
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 376n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.

J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Homo sapiens (Human))		BDBM50145732
PNG
(2-(2,4-Dichloro-phenylamino)-1-(3-hydroxy-4-methox...)
Show SMILES COc1ccc(cc1O)C(=O)C(Nc1ccc(Cl)cc1Cl)c1ccccc1C
Show InChI InChI=1S/C22H19Cl2NO3/c1-13-5-3-4-6-16(13)21(25-18-9-8-15(23)12-17(18)24)22(27)14-7-10-20(28-2)19(26)11-14/h3-12,21,25-26H,1-2H3
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 387n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharma Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor

J Med Chem 47: 2426-9 (2004)


Article DOI: 10.1021/jm049974i
BindingDB Entry DOI: 10.7270/Q2PZ5888
More data for this
Ligand-Target Pair
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