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BDBM50029090 CHEMBL3343301

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

InChI Key: InChIKey=OSTBNMJDSAVEFJ-DNAADWELNA-N

Data: 4 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 4 hits for monomerid = 50029090   
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))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
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PC cid
PC sid
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Article
PubMed
0.0900n/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))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
PDB

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PC cid
PC sid
PDB
UniChem

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Article
PubMed
0.0960n/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 Lineweaver-Burk analysis


J Med Chem 57: 8563-75 (2014)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

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PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.870n/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 Lineweaver-Burk analysis


J Med Chem 57: 8563-75 (2014)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
100n/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