BindingDB logo
myBDB logout

BDBM50090245 6-Hydroxymethyl-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic acid {(S)-1-benzothiazol-2-ylmethyl-2-[4-(2-fluoro-ethyl)-piperidin-1-yl]-2-oxo-ethyl}-amide::CHEMBL41938

SMILES: CC1(C)CNc2c(C1)cc(CO)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1

InChI Key: InChIKey=YFEWXCNYXKGDJF-QHCPKHFHSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50090245   
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))		BDBM50090245
PNG
(6-Hydroxymethyl-3,3-dimethyl-1,2,3,4-tetrahydro-qu...)
Show SMILES CC1(C)CNc2c(C1)cc(CO)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C29H37FN4O4S2/c1-29(2)16-21-13-20(17-35)14-25(27(21)31-18-29)40(37,38)33-23(15-26-32-22-5-3-4-6-24(22)39-26)28(36)34-11-8-19(7-10-30)9-12-34/h3-6,13-14,19,23,31,33,35H,7-12,15-18H2,1-2H3/t23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 64n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair