new BindingDB logo
myBDB logout

BDBM50355391 CHEMBL1834659

SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl

InChI Key: InChIKey=YCXMKEVLJQGEKJ-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50355391   
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 3A


(Homo sapiens (Human))
BDBM50355391
PNG
(CHEMBL1834659)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
Show InChI InChI=1S/C26H30Cl2N6O4/c1-33(26(35)32-25-23(27)19(36-2)14-20(37-3)24(25)28)22-15-21(29-16-30-22)31-17-6-8-18(9-7-17)38-13-12-34-10-4-5-11-34/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DBF as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50355391
PNG
(CHEMBL1834659)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
Show InChI InChI=1S/C26H30Cl2N6O4/c1-33(26(35)32-25-23(27)19(36-2)14-20(37-3)24(25)28)22-15-21(29-16-30-22)31-17-6-8-18(9-7-17)38-13-12-34-10-4-5-11-34/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

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



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using BFC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50355391
PNG
(CHEMBL1834659)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
Show InChI InChI=1S/C26H30Cl2N6O4/c1-33(26(35)32-25-23(27)19(36-2)14-20(37-3)24(25)28)22-15-21(29-16-30-22)31-17-6-8-18(9-7-17)38-13-12-34-10-4-5-11-34/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

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



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using MFC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50355391
PNG
(CHEMBL1834659)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
Show InChI InChI=1S/C26H30Cl2N6O4/c1-33(26(35)32-25-23(27)19(36-2)14-20(37-3)24(25)28)22-15-21(29-16-30-22)31-17-6-8-18(9-7-17)38-13-12-34-10-4-5-11-34/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
PDB
MMDB

Reactome pathway
KEGG

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

Patents

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



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 using CEC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50355391
PNG
(CHEMBL1834659)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
Show InChI InChI=1S/C26H30Cl2N6O4/c1-33(26(35)32-25-23(27)19(36-2)14-20(37-3)24(25)28)22-15-21(29-16-30-22)31-17-6-8-18(9-7-17)38-13-12-34-10-4-5-11-34/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 using AMMC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50355391
PNG
(CHEMBL1834659)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
Show InChI InChI=1S/C26H30Cl2N6O4/c1-33(26(35)32-25-23(27)19(36-2)14-20(37-3)24(25)28)22-15-21(29-16-30-22)31-17-6-8-18(9-7-17)38-13-12-34-10-4-5-11-34/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

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



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 using CEC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair