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BDBM530420

E3L023009
Internal ID: BDB023009
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023009/BDB023009.sdf
Basic Properties
Compound ID
E3L023009
Internal ID
BDB023009
Molecular formula
C30H42N4O2
Molecular weight
490.692000
Exact mass
490.330777
XLogP
4.7682
TPSA
57.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
VYPXLUSXPNXRRO-FSSQJUNMSA-N
SMILES
CO[C@H]1CC[C@H](Nc2cc3c(cn2)C[C@H](C)N(C(=O)C2CCN(C)CC2c2cccc(C)c2)C3)CC1
Aliases
BDBM530420 (preferred) BDBM530420 (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:BDBM530420 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530420 Open - 10.7270/Q2MC936B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CC[C@H](Nc2cc3c(cn2)C[C@H](C)N(C(=O)C2CCN(C)CC2c2cccc(C)c2)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023009/BDB023009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023009/BDB023009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023009/BDB023009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023009/BDB023009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023009/BDB023009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530420 IC50 29 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530420 IC50 12 nM High DOI: 10.7270/Q2MC936B 1