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BDBM50078437 (S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]thiophene-2-carbonyl]-amino}-2-(pyridine-3-sulfonylamino)-propionic acid::3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]thiophene-2-carbonyl]-amino}-2-(pyridine-3-sulfonylamino)-propionic acid(L-739758)::CHEMBL78760::L-739758

SMILES: OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccnc1

InChI Key: InChIKey=QDIFCBMBPLLNGR-SFHVURJKSA-N

Data: 2 IC50  2 Kd

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 = 50078437   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078437
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.0700n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry


J Med Chem 42: 2409-21 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078437
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/an/a 0.0700n/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for alpha IIb beta-3 integrin rested platelets


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078437
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a 8n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of gel filtered platelet aggregation induced by ADP.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078437
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)


J Med Chem 42: 2409-21 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)