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BDBM50385817 CHEMBL2043172

SMILES: COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1

InChI Key: InChIKey=FAJZUSKJMKJEFQ-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 = 50385817   
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
Egl nine homolog 3


(Homo sapiens (Human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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n/an/a 8.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PHD3


J Med Chem 55: 2945-59 (2012)

More data for this
Ligand-Target Pair
Hypoxia-inducible factor prolyl hydroxylase 1


(Homo sapiens (Human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PHD1


J Med Chem 55: 2945-59 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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n/an/a 5.70E+3n/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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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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 CYP2D6


J Med Chem 55: 2945-59 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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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)

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


(Homo sapiens (human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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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)

More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50385817
PNG
(CHEMBL2043172)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41)
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n/an/a 1n/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)

More data for this
Ligand-Target Pair