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BDBM655793

E3L033022
Internal ID: BDB033022
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033022/BDB033022.sdf
Basic Properties
Compound ID
E3L033022
Internal ID
BDB033022
Molecular formula
C45H55N13O9S
Molecular weight
954.084000
Exact mass
953.396641
XLogP
4.8235
TPSA
270.0700
HBA / HBD
18 / 5
Rotatable bonds
21
Heavy atoms / rings
68 / 7
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
KJICADBESNBVSF-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(NCCOCCOCCNC(=O)CN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
Aliases
BDBM655793 (preferred) BDBM655793 (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:BDBM655793 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655793 Open - 10.7270/Q22N56JB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(NCCOCCOCCNC(=O)CN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033022/BDB033022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033022/BDB033022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033022/BDB033022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033022/BDB033022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033022/BDB033022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655793 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1