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BDBM50385804 CHEMBL2041191

SMILES: Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1

InChI Key: InChIKey=SSVPMKGPRCBPJY-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 = 50385804   
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))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
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PC sid
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n/an/a 43n/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))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
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n/an/a 1n/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))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
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n/an/a 2.50E+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
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
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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)


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


(Homo sapiens (Human))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
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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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
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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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50385804
PNG
(CHEMBL2041191)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40)
PDB
MMDB

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PC cid
PC sid
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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