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BDBM530406

E3L022995
Internal ID: BDB022995
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022995/BDB022995.sdf
Basic Properties
Compound ID
E3L022995
Internal ID
BDB022995
Molecular formula
C25H31N7O
Molecular weight
445.571000
Exact mass
445.259009
XLogP
3.1349
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 6.17000000 nM
2 activity record(s) imported
InChIKey
ZSYQCLGRKYBQHY-LNMRYCPJSA-N
SMILES
CC1CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)Cc2nc(Nc3cnn(C)c3)ncc21
Aliases
BDBM530406 (preferred) [5-methyl-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530406 (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:BDBM530406 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530406 Open - 10.7270/Q2MC936B
PubChem CID163200335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)Cc2nc(Nc3cnn(C)c3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022995/BDB022995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022995/BDB022995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022995/BDB022995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022995/BDB022995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022995/BDB022995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530406 IC50 6.17 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530406 IC50 18 nM High DOI: 10.7270/Q2MC936B 1