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BDBM655787

E3L033016
Internal ID: BDB033016
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033016/BDB033016.sdf
Basic Properties
Compound ID
E3L033016
Internal ID
BDB033016
Molecular formula
C34H33ClN10O5S2
Molecular weight
761.290000
Exact mass
760.176534
XLogP
6.3018
TPSA
198.4300
HBA / HBD
12 / 4
Rotatable bonds
11
Heavy atoms / rings
52 / 6
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
DEMPDAQTCXSRCU-SANMLTNESA-N
SMILES
CC(=O)Nc1cc(NCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
Aliases
BDBM655787 (preferred) BDBM655787 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655787 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655787 Open - 10.7270/Q22N56JB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(NCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033016/BDB033016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033016/BDB033016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033016/BDB033016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033016/BDB033016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033016/BDB033016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655787 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1