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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM50215301'   
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))		BDBM50215301
PNG
(CHEMBL3349354)
Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@H](C(=O)c1nccs1)[C@@]1([H])CC[C@H](N)CC1 |wU:4.23,36.40,1.0,32.36,wD:24.26,(11.74,-.27,;11.55,-2.13,;13.01,-1.64,;13.92,-2.88,;13.02,-4.12,;11.56,-3.66,;10.22,-4.44,;10.22,-5.99,;8.88,-3.68,;8.88,-2.14,;10.2,-1.36,;7.54,-1.36,;7.54,.18,;6.2,-2.14,;4.87,-1.38,;3.54,-2.16,;2.2,-1.39,;.87,-2.16,;.87,-3.7,;2.2,-4.47,;3.54,-3.7,;13.5,-5.6,;12.49,-6.74,;15.02,-5.9,;15.5,-7.37,;17.01,-7.69,;18.04,-6.53,;17.5,-9.15,;16.6,-10.4,;17.52,-11.64,;18.97,-11.16,;18.97,-9.62,;14.43,-8.42,;13.98,-6.94,;12.91,-8.14,;11.93,-9.31,;12.45,-10.76,;11.46,-11.95,;13.97,-11.04,;14.96,-9.85,)|
Show InChI InChI=1S/C28H35N5O4S/c29-20-9-7-19(8-10-20)25(26(36)28-30-14-15-38-28)31-27(37)22-12-11-21-16-32(17-24(35)33(21)22)23(34)13-6-18-4-2-1-3-5-18/h1-5,14-15,19-22,25H,6-13,16-17,29H2,(H,31,37)/t19-,20-,21-,22-,25-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thrombin(FIIa)

Bioorg Med Chem Lett 8: 3409-14 (1999)


BindingDB Entry DOI: 10.7270/Q27943VV
More data for this
Ligand-Target Pair