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BDBM530291

E3L022889
Internal ID: BDB022889
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022889/BDB022889.sdf
Basic Properties
Compound ID
E3L022889
Internal ID
BDB022889
Molecular formula
C26H33N7O
Molecular weight
459.598000
Exact mass
459.274659
XLogP
3.1289
TPSA
90.0400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
KLHNJNBYQOXNCN-MQNAVGNWSA-N
SMILES
Cc1ncc(CNc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)[nH]1
Aliases
BDBM530291 (preferred) [(6R)-6-methyl-2-[(2-methyl-1H-imidazol-5-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530291 (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:BDBM530291 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530291 Open - 10.7270/Q2MC936B
PubChem CID163200230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(CNc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022889/BDB022889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022889/BDB022889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022889/BDB022889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022889/BDB022889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022889/BDB022889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530291 IC50 11 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530291 IC50 13 nM High DOI: 10.7270/Q2MC936B 1