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BDBM50385778 CHEMBL2041164

SMILES: COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O

InChI Key: InChIKey=ZVCMQZNPBWGCEG-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 = 50385778   
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))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
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PC sid
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n/an/a 6.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PHD3


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
More data for this
Ligand-Target Pair
Hypoxia-inducible factor prolyl hydroxylase 1


(Homo sapiens (Human))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
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n/an/a 0.800n/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))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
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n/an/a 8.00E+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)


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


(Homo sapiens (Human))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
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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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
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PC cid
PC sid
UniChem
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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)


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


(Homo sapiens (Human))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
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n/an/a 2.80n/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 2C9


(Homo sapiens (Human))
BDBM50385778
PNG
(CHEMBL2041164)
Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O
Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38)
PDB
MMDB

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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 CYP2C9


J Med Chem 55: 2945-59 (2012)


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