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Cdk4 Inhibitor

E3L000076
Internal ID: BDB000076
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB000076/BDB000076.sdf
Basic Properties
Compound ID
E3L000076
Internal ID
BDB000076
Molecular formula
C20H10BrN3O2
Molecular weight
404.223000
Exact mass
402.995639
XLogP
4.6017
TPSA
77.7500
HBA / HBD
2 / 3
Rotatable bonds
0
Heavy atoms / rings
26 / 6
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
NMFKDDRQSNVETB-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
Aliases
BDBM6860 (preferred) Cdk4 Inhibitor (source_name) BDBM6860 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM6860 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6860 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5330797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000076/BDB000076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000076/BDB000076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000076/BDB000076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000076/BDB000076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000076/BDB000076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM6860 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1