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BDBM530414

E3L023003
Internal ID: BDB023003
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023003/BDB023003.sdf
Basic Properties
Compound ID
E3L023003
Internal ID
BDB023003
Molecular formula
C26H31N7O
Molecular weight
457.582000
Exact mass
457.259009
XLogP
3.1957
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 5.37000000 nM
2 activity record(s) imported
InChIKey
MJGXMKHXJHQKDV-QRVLJTFESA-N
SMILES
Cc1cccc([C@H]2CN(C)CC[C@@H]2C(=O)N2Cc3nc(Nc4cnn(C)c4)ncc3[C@@H]3C[C@@H]32)c1
Aliases
BDBM530414 (preferred) BDBM530414 (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:BDBM530414 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530414 Open - 10.7270/Q2MC936B
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(Nc4cnn(C)c4)ncc3[C@@H]3C[C@@H]32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023003/BDB023003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023003/BDB023003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023003/BDB023003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023003/BDB023003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023003/BDB023003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530414 IC50 17 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530414 IC50 5.37 nM Very high DOI: 10.7270/Q2MC936B 1