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BDBM530316

E3L022912
Internal ID: BDB022912
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022912/BDB022912.sdf
Basic Properties
Compound ID
E3L022912
Internal ID
BDB022912
Molecular formula
C27H32N6O
Molecular weight
456.594000
Exact mass
456.263760
XLogP
3.9323
TPSA
74.2500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.27000000 nM
2 activity record(s) imported
InChIKey
BYUBAOZAEVKQHP-VEXUSMLFSA-N
SMILES
Cc1cc(Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)ccn1
Aliases
BDBM530316 (preferred) [(6R)-6-methyl-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530316 (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:BDBM530316 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530316 Open - 10.7270/Q2MC936B
PubChem CID163200252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022912/BDB022912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022912/BDB022912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022912/BDB022912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022912/BDB022912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022912/BDB022912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530316 IC50 12 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530316 IC50 4.27 nM Very high DOI: 10.7270/Q2MC936B 1