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BDBM526645

E3L022714
Internal ID: BDB022714
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022714/BDB022714.sdf
Basic Properties
Compound ID
E3L022714
Internal ID
BDB022714
Molecular formula
C31H41FN8O3
Molecular weight
592.720000
Exact mass
592.328565
XLogP
4.2714
TPSA
125.7800
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
DPRQKCILWAVXND-SZPZYZBQSA-N
SMILES
C=CC(=O)N[C@H]1CC[C@@H](C(=O)Nc2cc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)ccc2F)CC1
Aliases
BDBM526645 (preferred) BDBM526645 (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:BDBM526645 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM526645 Open - 10.7270/Q2Z03CCX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N[C@H]1CC[C@@H](C(=O)Nc2cc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022714/BDB022714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022714/BDB022714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022714/BDB022714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022714/BDB022714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022714/BDB022714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM526645 IC50 650 nM Moderate DOI: 10.7270/Q2Z03CCX 1