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BDBM530347

E3L022940
Internal ID: BDB022940
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022940/BDB022940.sdf
Basic Properties
Compound ID
E3L022940
Internal ID
BDB022940
Molecular formula
C26H36N6O2
Molecular weight
464.614000
Exact mass
464.289974
XLogP
2.7796
TPSA
83.4800
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
LWRJSVITUMBUQB-WDGBRCNXSA-N
SMILES
Cc1cc(C2CN(C)CCC2C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)ccn1
Aliases
BDBM530347 (preferred) [1-methyl-3-(2-methyl-4-pyridinyl)piperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530347 (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:BDBM530347 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530347 Open - 10.7270/Q2MC936B
PubChem CID163200280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2CN(C)CCC2C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022940/BDB022940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022940/BDB022940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022940/BDB022940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022940/BDB022940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022940/BDB022940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530347 IC50 21 nM High DOI: 10.7270/Q2MC936B 1