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BDBM50082040 (S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid (4-carbamimidoylmethyl-cyclohexyl)-amide::CHEMBL138049

SMILES: NC(=N)C[C@H]1CC[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1

InChI Key: InChIKey=ULBIQVFYMZSFPS-DSYNPFFXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50082040   
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))		BDBM50082040
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC(=N)C[C@H]1CC[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1 |wU:13.13,4.3,7.10,wD:20.30,(20.28,-11.51,;18.93,-10.74,;18.93,-9.2,;17.6,-11.51,;16.27,-10.74,;14.94,-11.51,;13.61,-10.74,;13.61,-9.2,;14.94,-8.43,;16.27,-9.2,;12.28,-8.45,;10.95,-9.22,;10.93,-10.76,;9.62,-8.45,;10.09,-6.98,;8.85,-6.07,;7.59,-6.98,;8.08,-8.45,;6.73,-9.22,;6.73,-10.76,;5.4,-8.45,;5.4,-6.91,;5.79,-5.42,;7.29,-5,;7.68,-3.51,;6.59,-2.41,;5.07,-2.83,;4.7,-4.32,;4.07,-9.22,;2.74,-8.45,;3.51,-7.12,;1.97,-9.78,;1.38,-7.68,;1.38,-6.14,;2.71,-5.37,;2.71,-3.83,;1.38,-3.06,;.05,-3.86,;.05,-5.37,)|
Show InChI InChI=1S/C29H39N5O4S/c30-27(31)19-22-13-15-24(16-14-22)32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,33H,7,12-20H2,(H3,30,31)(H,32,35)/t22-,24+,25-,26+/m1/s1
PDB

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PC cid
PC sid
UniChem

Similars
PubMed
 0.270n/an/an/an/an/an/an/an/a



German National Research Center for Information Technology

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin

J Med Chem 42: 4422-33 (1999)


BindingDB Entry DOI: 10.7270/Q2D21WVC
More data for this
Ligand-Target Pair