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BDBM476721

E3L020420
Internal ID: BDB020420
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020420/BDB020420.sdf
Basic Properties
Compound ID
E3L020420
Internal ID
BDB020420
Molecular formula
C35H40N8O4
Molecular weight
636.757000
Exact mass
636.317252
XLogP
4.9558
TPSA
154.7200
HBA / HBD
7 / 6
Rotatable bonds
11
Heavy atoms / rings
47 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YRXUVAAXSAGWPU-XWIHLEKXSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CO)c3ccccc3)C4(C)C)c2)cc1
Aliases
BDBM476721 (preferred) BDBM476721 (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:BDBM476721 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476721 Open - 10.7270/Q2QZ2F2T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CO)c3ccccc3)C4(C)C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020420/BDB020420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020420/BDB020420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020420/BDB020420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020420/BDB020420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020420/BDB020420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM476721 IC50 <100 nM High DOI: 10.7270/Q2QZ2F2T 1