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BDBM50078347 CHEMBL307890::[(S)-1-[1-((1R,6S)-6-Carbamoyl-cyclohex-2-enylcarbamoyl)-cyclohexylcarbamoyl]-2-(4-phosphonooxy-phenyl)-ethyl]-carbamic acid 3-amino-benzyl ester

SMILES: NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)OCc1cccc(N)c1

InChI Key: InChIKey=YENDXPUMHXTISG-NXCFDTQHSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50078347   
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
Grb2-SH2


(Homo sapiens (Human))
BDBM50078347
PNG
(CHEMBL307890 | [(S)-1-[1-((1R,6S)-6-Carbamoyl-cycl...)
Show SMILES NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)OCc1cccc(N)c1 |c:6|
Show InChI InChI=1S/C31H40N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h3,6-8,10-14,17,24-26H,1-2,4-5,9,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem
MMDB
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain


J Med Chem 45: 1543-58 (2002)


BindingDB Entry DOI: 10.7270/Q2CN74ND
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Grb2-SH2


(Homo sapiens (Human))
BDBM50078347
PNG
(CHEMBL307890 | [(S)-1-[1-((1R,6S)-6-Carbamoyl-cycl...)
Show SMILES NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)OCc1cccc(N)c1 |c:6|
Show InChI InChI=1S/C31H40N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h3,6-8,10-14,17,24-26H,1-2,4-5,9,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem
MMDB
Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Novartis Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain


J Med Chem 42: 2358-63 (1999)


Article DOI: 10.1021/jm991013u
BindingDB Entry DOI: 10.7270/Q2S181PH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)