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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM50374316'   
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))		BDBM50374316
PNG
(CHEMBL256631)
Show SMILES N[C@H]1CC[C@@H](CC1)[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1 |wU:1.0,11.11,wD:4.4,14.22,7.8,(5.18,-29.86,;5.2,-28.32,;3.87,-27.54,;3.89,-26,;5.23,-25.25,;6.55,-26.03,;6.54,-27.56,;5.18,-23.71,;3.85,-22.92,;2.5,-23.68,;2.49,-25.22,;1.17,-22.89,;.51,-21.49,;-1,-21.7,;-1.29,-23.2,;-2.61,-24,;-2.59,-25.55,;-1.23,-26.3,;.1,-25.5,;1.45,-26.24,;.07,-23.95,;-3.91,-26.34,;-3.13,-27.67,;-4.69,-25.01,;-5.25,-27.1,;-6.57,-26.32,;-6.56,-24.78,;-7.88,-24,;-9.23,-24.76,;-9.23,-26.31,;-7.91,-27.09,;6.53,-22.94,;6.55,-21.4,;7.86,-23.73,;8.32,-25.2,;9.85,-25.21,;10.87,-26.36,;12.38,-26.06,;12.87,-24.59,;11.84,-23.44,;10.34,-23.75,;9.11,-22.84,)|
Show InChI InChI=1S/C30H35N5O5S2/c31-21-12-10-20(11-13-21)27(28(37)30-32-23-8-4-5-9-25(23)41-30)33-29(38)24-15-14-22-16-34(17-26(36)35(22)24)42(39,40)18-19-6-2-1-3-7-19/h1-9,20-22,24,27H,10-18,31H2,(H,33,38)/t20-,21-,22-,24-,27-/m0/s1
PDB

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PC cid
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Similars
Article
PubMed
 0.700n/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