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Cgp-60474

E3L003271
Internal ID: BDB003271
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB003271/BDB003271.sdf
Basic Properties
Compound ID
E3L003271
Internal ID
BDB003271
Molecular formula
C18H18ClN5O
Molecular weight
355.829000
Exact mass
355.119988
XLogP
3.7299
TPSA
82.9600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
IYNDTACKOAXKBJ-UHFFFAOYSA-N
SMILES
OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
Aliases
BDBM65549 (preferred) Cgp-60474 (source_name) BDBM65549 (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:BDBM65549 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65549 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID644215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003271/BDB003271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003271/BDB003271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003271/BDB003271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003271/BDB003271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003271/BDB003271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM65549 IC50 200 nM Moderate DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1