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BDBM530249

E3L022850
Internal ID: BDB022850
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022850/BDB022850.sdf
Basic Properties
Compound ID
E3L022850
Internal ID
BDB022850
Molecular formula
C27H36N6O2
Molecular weight
476.625000
Exact mass
476.289974
XLogP
2.5180
TPSA
81.6700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.14000000 nM
2 activity record(s) imported
InChIKey
HMWQKGSYBLBYCZ-HGSOSGBHSA-N
SMILES
C[C@@H]1Cc2cnc(N[C@H]3CCN(C)C(=O)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530249 (preferred) (4S)-1-methyl-4-[[(6R)-6-methyl-7-[(3S,4S)-1-methyl-3-phenylpiperidine-4-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]piperidin-2-one (source_name) BDBM530249 (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:BDBM530249 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530249 Open - 10.7270/Q2MC936B
PubChem CID163200193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(N[C@H]3CCN(C)C(=O)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022850/BDB022850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022850/BDB022850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022850/BDB022850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022850/BDB022850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022850/BDB022850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530249 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530249 IC50 2.14 nM Very high DOI: 10.7270/Q2MC936B 1