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BDBM50101760 (S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(2-guanidinocarbonyl-cyclopropyl)-thiophene-2-carbonyl]-amino}-propionic acid::CHEMBL60562

SMILES: OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2

InChI Key: InChIKey=OPBHIRVCKAJWSD-FYPCEMBASA-N

Data: 3 IC50

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 3 hits for monomerid = 50101760   
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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101760
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:21,TLB:33:34:38:32.31.37,THB:35:34:31:36.38.37,35:36:31:34.39.33,33:32:38:34.39.35|
Show InChI InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101760
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:21,TLB:33:34:38:32.31.37,THB:35:34:31:36.38.37,35:36:31:34.39.33,33:32:38:34.39.35|
Show InChI InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 69n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101760
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:21,TLB:33:34:38:32.31.37,THB:35:34:31:36.38.37,35:36:31:34.39.33,33:32:38:34.39.35|
Show InChI InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair