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BDBM655783

E3L033012
Internal ID: BDB033012
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033012/BDB033012.sdf
Basic Properties
Compound ID
E3L033012
Internal ID
BDB033012
Molecular formula
C46H55F2N13O6S
Molecular weight
956.094000
Exact mass
955.408704
XLogP
6.7393
TPSA
217.7900
HBA / HBD
13 / 4
Rotatable bonds
16
Heavy atoms / rings
68 / 8
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
AGMGQNJRFSRFIT-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(NCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
Aliases
BDBM655783 (preferred) BDBM655783 (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:BDBM655783 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655783 Open - 10.7270/Q22N56JB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(NCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)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/BDB033012/BDB033012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033012/BDB033012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033012/BDB033012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033012/BDB033012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033012/BDB033012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655783 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1