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BDBM530368

E3L022959
Internal ID: BDB022959
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022959/BDB022959.sdf
Basic Properties
Compound ID
E3L022959
Internal ID
BDB022959
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 unknown 5012.00000000 nM
1 activity record(s) imported
InChIKey
YBDRYPNMGCUBKV-VEXUSMLFSA-N
SMILES
Cc1cccc([C@H]2CN(C)CC[C@@H]2C(=O)N2Cc3nc(NCc4ccn(C)n4)ncc3C[C@H]2C)c1
Aliases
BDBM530368 (preferred) [(3S,4S)-1-methyl-3-(3-methylphenyl)piperidin-4-yl]-[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530368 (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:BDBM530368 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530368 Open - 10.7270/Q2MC936B
PubChem CID163200299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc([C@H]2CN(C)CC[C@@H]2C(=O)N2Cc3nc(NCc4ccn(C)n4)ncc3C[C@H]2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022959/BDB022959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022959/BDB022959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022959/BDB022959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022959/BDB022959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022959/BDB022959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530368 IC50 5012 nM Low DOI: 10.7270/Q2MC936B 1