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BDBM14689 4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenoxyphosphonic acid::CHEMBL25826::Inhibitor 1::N-alpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide::RU81843

SMILES: CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O

InChI Key: InChIKey=GGPXNASQNUOIPB-LEFKRGDZNA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 = 14689   
Target
(Institution)
LigandTarget
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
Src


(Homo sapiens (human))
BDBM14689
PNG
(4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphe...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/s2
PDB
MMDB

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CHEMBL
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PC cid
PC sid
PDB
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AffyNet 
PDB
Article
PubMed
n/an/a 9n/an/an/an/a7.422



Aventis Pharma



Assay Description
SPA uses 125I as energy donor and scintillant-coated beads as energy acceptor. The labeled ligand is captured by the biotinylated Src-SH2 protein imm...


J Med Chem 46: 5184-95 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM14689
PNG
(4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphe...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay


Bioorg Med Chem Lett 12: 1291-4 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM14689
PNG
(4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphe...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
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PC cid
PC sid
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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase


J Med Chem 45: 2915-22 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM14689
PNG
(4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphe...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 9.00E+3n/an/an/an/an/an/a



Aventis

Curated by ChEMBL


Assay Description
Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)


J Med Chem 45: 2379-87 (2002)

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