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BDBM530300

E3L022898
Internal ID: BDB022898
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022898/BDB022898.sdf
Basic Properties
Compound ID
E3L022898
Internal ID
BDB022898
Molecular formula
C27H35N7O
Molecular weight
473.625000
Exact mass
473.290309
XLogP
3.1393
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 9.77000000 nM
2 activity record(s) imported
InChIKey
ZEFMRBGHPIRHMS-WTIAFYNJSA-N
SMILES
Cc1cn(C)nc1CNc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2
Aliases
BDBM530300 (preferred) [(6R)-2-[(1,4-dimethylpyrazol-3-yl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530300 (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:BDBM530300 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530300 Open - 10.7270/Q2MC936B
PubChem CID163200239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(C)nc1CNc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022898/BDB022898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022898/BDB022898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022898/BDB022898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022898/BDB022898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022898/BDB022898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530300 IC50 11 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530300 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1