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BDBM530383

E3L022972
Internal ID: BDB022972
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022972/BDB022972.sdf
Basic Properties
Compound ID
E3L022972
Internal ID
BDB022972
Molecular formula
C28H38ClN5O2
Molecular weight
512.098000
Exact mass
511.271403
XLogP
4.5082
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2.63000000 nM
2 activity record(s) imported
InChIKey
WIMPXFDZJSGJLR-BTZRARBUSA-N
SMILES
CC(C)N1CC[C@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@@H](c2cccc(Cl)c2)C1
Aliases
BDBM530383 (preferred) [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530383 (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:BDBM530383 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530383 Open - 10.7270/Q2MC936B
PubChem CID163200312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CC[C@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@@H](c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022972/BDB022972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022972/BDB022972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022972/BDB022972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022972/BDB022972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022972/BDB022972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530383 IC50 110 nM Moderate DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530383 IC50 2.63 nM Very high DOI: 10.7270/Q2MC936B 1