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BDBM96989

E3L004216
Internal ID: BDB004216
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004216/BDB004216.sdf
Basic Properties
Compound ID
E3L004216
Internal ID
BDB004216
Molecular formula
C43H45N7O6
Molecular weight
755.876000
Exact mass
755.343132
XLogP
4.0509
TPSA
140.6700
HBA / HBD
11 / 2
Rotatable bonds
6
Heavy atoms / rings
56 / 10
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
RPFWZHFAZYZAOK-OQIIJDQASA-N
SMILES
O=C1CCC(N2Cc3c(ccc4c3OC[C@@H]3CN(CC5CCN(c6ncc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cn6)CC5)CCN43)C2=O)C(=O)N1
Aliases
BDBM96989 (preferred) BDBM96989 (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:BDBM96989 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96989 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96989 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc4c3OC[C@@H]3CN(CC5CCN(c6ncc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cn6)CC5)CCN43)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004216/BDB004216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004216/BDB004216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004216/BDB004216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004216/BDB004216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004216/BDB004216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96989 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records