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BDBM530377

E3L022968
Internal ID: BDB022968
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022968/BDB022968.sdf
Basic Properties
Compound ID
E3L022968
Internal ID
BDB022968
Molecular formula
C30H37N5O2
Molecular weight
499.659000
Exact mass
499.294725
XLogP
3.7683
TPSA
81.5900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4.37000000 nM
2 activity record(s) imported
InChIKey
OSBNEPHRHGJQGZ-VYCLJVNGSA-N
SMILES
Cc1cccc([C@H]2CN(CCO)CC[C@@H]2C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)c1
Aliases
BDBM530377 (preferred) [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-(2-hydroxyethyl)-3-(3-methylphenyl)piperidin-4-yl]methanone (source_name) BDBM530377 (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:BDBM530377 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530377 Open - 10.7270/Q2MC936B
PubChem CID163200308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc([C@H]2CN(CCO)CC[C@@H]2C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022968/BDB022968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022968/BDB022968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022968/BDB022968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022968/BDB022968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022968/BDB022968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530377 IC50 4.37 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530377 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1