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BDBM50346315 (S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl)benzamido)-2-(phenylsulfonamido)propanoic acid::CHEMBL1782662

SMILES: [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1

InChI Key: InChIKey=NGWFKQKKCNUAJQ-JTSKRJEESA-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 = 50346315   
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))
BDBM50346315
PNG
((S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimi...)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H31FN6O5S/c26-21-14-18(32-13-4-6-17(16-32)30-25-27-11-5-12-28-25)9-10-20(21)23(33)29-15-22(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,17,22,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,22-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50346315
PNG
((S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimi...)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H31FN6O5S/c26-21-14-18(32-13-4-6-17(16-32)30-25-27-11-5-12-28-25)9-10-20(21)23(33)29-15-22(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,17,22,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,22-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.230n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at alphavbeta3 integrin receptor


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50346315
PNG
((S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimi...)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H31FN6O5S/c26-21-14-18(32-13-4-6-17(16-32)30-25-27-11-5-12-28-25)9-10-20(21)23(33)29-15-22(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,17,22,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 0.780n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at alpha2bbeta3 integrin receptor


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair