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BDBM50374314 CHEMBL438351

SMILES: N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1

InChI Key: InChIKey=PXCGDNSZEVZGDM-MXNKGDRCSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50374314   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Prothrombin


(Homo sapiens (Human))		BDBM50374314
PNG
(CHEMBL438351)
Show SMILES N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1 |wU:19.27,wD:16.22,27.30,1.0,(18.75,-38.2,;20.07,-37.41,;20.04,-35.87,;18.7,-35.12,;18.52,-33.59,;17.02,-33.28,;16.25,-31.95,;14.71,-31.95,;13.95,-33.29,;14.72,-34.61,;16.25,-34.61,;17.28,-35.75,;21.42,-38.15,;21.44,-39.69,;22.74,-37.36,;22.71,-35.81,;24.03,-35.01,;24.32,-33.51,;25.84,-33.31,;26.5,-34.7,;25.39,-35.76,;25.43,-37.31,;26.78,-38.05,;24.09,-38.11,;27.83,-35.49,;27.82,-37.04,;29.18,-34.73,;30.51,-35.52,;30.49,-37.06,;31.82,-37.84,;31.81,-39.38,;33.13,-40.17,;33.12,-41.71,;34.45,-42.49,;31.78,-42.46,;31.85,-34.76,;31.87,-33.21,;33.18,-35.54,;33.64,-37.01,;35.18,-37.03,;35.67,-35.57,;34.44,-34.65,)|
Show InChI InChI=1S/C28H35N9O4S/c29-19(13-17-12-16-4-1-2-5-20(16)34-17)27(41)36-14-18-7-8-22(37(18)23(38)15-36)25(40)35-21(6-3-9-33-28(30)31)24(39)26-32-10-11-42-26/h1-2,4-5,10-12,18-19,21-22,34H,3,6-9,13-15,29H2,(H,35,40)(H4,30,31,33)/t18-,19+,21-,22-/m0/s1
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Article
PubMed
 1n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin

Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair