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BDBM96969

E3L004197
Internal ID: BDB004197
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004197/BDB004197.sdf
Basic Properties
Compound ID
E3L004197
Internal ID
BDB004197
Molecular formula
C45H47N5O6
Molecular weight
753.900000
Exact mass
753.352634
XLogP
5.2609
TPSA
114.8900
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
56 / 10
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
TYEXTZBQGMCLAT-GTNLMGJLSA-N
SMILES
O=C1CCC(N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3CCN(c5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC3)CCN42)C(=O)N1
Aliases
BDBM96969 (preferred) BDBM96969 (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:BDBM96969 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96969 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96969 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3CCN(c5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC3)CCN42)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004197/BDB004197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004197/BDB004197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004197/BDB004197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004197/BDB004197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004197/BDB004197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96969 IC50 >5000 nM Low DOI: 10.7270/Q22F7T7F 2 source records