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BDBM50100346 (S)-2-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-3-[(9-pyridin-4-yl-3,9-diaza-spiro[5.5]undecane-3-carbonyl)-amino]-propionic acid::CHEMBL23814

SMILES: Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O

InChI Key: InChIKey=QJTMDUFVKLGAAJ-IBGZPJMESA-N

Data: 2 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 2 hits for monomerid = 50100346   
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))
BDBM50100346
PNG
((S)-2-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-3-[...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C23H32N6O6S/c1-16-20(17(2)35-26-16)36(33,34)27-19(21(30)31)15-25-22(32)29-13-7-23(8-14-29)5-11-28(12-6-23)18-3-9-24-10-4-18/h3-4,9-10,19,27H,5-8,11-15H2,1-2H3,(H,25,32)(H,30,31)/t19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 1n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against alphaV-beta3 integrin


Bioorg Med Chem Lett 11: 1289-92 (2001)


BindingDB Entry DOI: 10.7270/Q22N51KQ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50100346
PNG
((S)-2-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-3-[...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C23H32N6O6S/c1-16-20(17(2)35-26-16)36(33,34)27-19(21(30)31)15-25-22(32)29-13-7-23(8-14-29)5-11-28(12-6-23)18-3-9-24-10-4-18/h3-4,9-10,19,27H,5-8,11-15H2,1-2H3,(H,25,32)(H,30,31)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against alphaV-beta3 integrin


Bioorg Med Chem Lett 11: 1289-92 (2001)


BindingDB Entry DOI: 10.7270/Q22N51KQ
More data for this
Ligand-Target Pair