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BDBM50029095 CHEMBL3343300

SMILES: CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cccc1OCc1cc(on1)-c1ccc(Cl)s1

InChI Key: InChIKey=GNVQZTIXGHEXLF-UQBCIMCANA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50029095   
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
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50029095
PNG
(CHEMBL3343300)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/s2
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
0.25n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029095
PNG
(CHEMBL3343300)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
160n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)

More data for this
Ligand-Target Pair