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BDBM50075931 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL::3-(3-Bromo-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol::CHEMBL275206

SMILES: Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1

InChI Key: InChIKey=QVDZMCVSIVITGR-UHFFFAOYSA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50075931   
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))		BDBM50075931
PNG
(3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PY...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2
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PubMed
 2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition

Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)