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BDBM50001584 CHEMBL3237442::US8841312, 1

SMILES: C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12

InChI Key: InChIKey=MCPPMOSBWNMSOA-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50001584   
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
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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PC sid
PDB
UniChem
US Patent
n/an/a 3.20n/an/an/an/a7.437



Amgen Inc.

US Patent


Assay Description
The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 pr...


US Patent US8841312 (2014)


BindingDB Entry DOI: 10.7270/Q2H41Q4H
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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PDB
US Patent
n/an/a 4.40n/an/an/an/a7.437



Amgen Inc.

US Patent


Assay Description
The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 pr...


US Patent US8841312 (2014)


BindingDB Entry DOI: 10.7270/Q2H41Q4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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n/an/a 550n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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PC cid
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n/an/a 14n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair