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BDBM50437353 CHEMBL2408045

SMILES: CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC

InChI Key: InChIKey=DFJSJLGUIXFDJP-UHFFFAOYSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50437353   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50437353
PNG
(CHEMBL2408045)
Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50437353
PNG
(CHEMBL2408045)
Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C19 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50437353
PNG
(CHEMBL2408045)
Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
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MMDB

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PC cid
PC sid
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n/an/a 14n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 expressed in baculovirus/Sf21 system in presence of ATP by ELISA


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50437353
PNG
(CHEMBL2408045)
Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP1A2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50437353
PNG
(CHEMBL2408045)
Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
PDB
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KEGG

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PC cid
PC sid
UniChem

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PubMed
n/an/a 12n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of human EGFR expressed in baculovirus/Sf21 system in presence of ATP by ELISA


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50437353
PNG
(CHEMBL2408045)
Show SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C9 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair