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BDBM50385829 CHEMBL2041167

SMILES: Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1

InChI Key: InChIKey=YIDRPJAESDFDSG-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 50385829   
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
Hypoxia-inducible factor prolyl hydroxylase 1


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PHD1


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Erg


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Egl nine homolog 3


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PHD3


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with c...


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385829
PNG
(CHEMBL2041167)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair