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BDBM50313648 CHEMBL2374458::trans-3-(2-(2-methoxybenzyl)-1H-benzo[d]imidazol-6-yl)-1-(4-(1-methylpiperidin-4-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

SMILES: COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12

InChI Key: InChIKey=OBDZFXLPCBGQSA-WVZUTIKQSA-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 = 50313648   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50313648
PNG
(CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...)
Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 |r,wU:21.23,wD:24.30,(12.06,2.98,;13.6,2.98,;14.37,4.32,;13.6,5.65,;14.37,6.99,;15.91,6.99,;16.68,5.65,;15.91,4.32,;16.68,2.98,;18.22,2.98,;19.13,4.23,;20.59,3.75,;21.92,4.52,;23.26,3.75,;23.26,2.21,;21.92,1.44,;20.59,2.21,;19.13,1.74,;24.59,1.44,;24.75,-.09,;26.26,-.41,;26.89,-1.81,;28.42,-1.97,;29.04,-3.38,;28.14,-4.63,;26.61,-4.47,;25.98,-3.06,;28.76,-6.03,;30.3,-6.2,;30.92,-7.6,;30.02,-8.85,;30.64,-10.25,;28.49,-8.69,;27.86,-7.28,;27.03,.93,;28.53,1.25,;29.01,2.71,;27.98,3.86,;26.47,3.54,;25.44,4.68,;26,2.07,)|
Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24?
PDB
MMDB

UniProtKB/SwissProt

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PC sid
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n/an/a 54n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of erbB2


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50313648
PNG
(CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...)
Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 |r,wU:21.23,wD:24.30,(12.06,2.98,;13.6,2.98,;14.37,4.32,;13.6,5.65,;14.37,6.99,;15.91,6.99,;16.68,5.65,;15.91,4.32,;16.68,2.98,;18.22,2.98,;19.13,4.23,;20.59,3.75,;21.92,4.52,;23.26,3.75,;23.26,2.21,;21.92,1.44,;20.59,2.21,;19.13,1.74,;24.59,1.44,;24.75,-.09,;26.26,-.41,;26.89,-1.81,;28.42,-1.97,;29.04,-3.38,;28.14,-4.63,;26.61,-4.47,;25.98,-3.06,;28.76,-6.03,;30.3,-6.2,;30.92,-7.6,;30.02,-8.85,;30.64,-10.25,;28.49,-8.69,;27.86,-7.28,;27.03,.93,;28.53,1.25,;29.01,2.71,;27.98,3.86,;26.47,3.54,;25.44,4.68,;26,2.07,)|
Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24?
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n/an/a 81n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of IGF1R


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50313648
PNG
(CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...)
Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 |r,wU:21.23,wD:24.30,(12.06,2.98,;13.6,2.98,;14.37,4.32,;13.6,5.65,;14.37,6.99,;15.91,6.99,;16.68,5.65,;15.91,4.32,;16.68,2.98,;18.22,2.98,;19.13,4.23,;20.59,3.75,;21.92,4.52,;23.26,3.75,;23.26,2.21,;21.92,1.44,;20.59,2.21,;19.13,1.74,;24.59,1.44,;24.75,-.09,;26.26,-.41,;26.89,-1.81,;28.42,-1.97,;29.04,-3.38,;28.14,-4.63,;26.61,-4.47,;25.98,-3.06,;28.76,-6.03,;30.3,-6.2,;30.92,-7.6,;30.02,-8.85,;30.64,-10.25,;28.49,-8.69,;27.86,-7.28,;27.03,.93,;28.53,1.25,;29.01,2.71,;27.98,3.86,;26.47,3.54,;25.44,4.68,;26,2.07,)|
Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair