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BDBM97033

E3L004256
Internal ID: BDB004256
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004256/BDB004256.sdf
Basic Properties
Compound ID
E3L004256
Internal ID
BDB004256
Molecular formula
C49H53N5O7
Molecular weight
823.991000
Exact mass
823.394499
XLogP
5.7011
TPSA
131.9600
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
61 / 10
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
ROYIWWJGHAIZCB-GFLHWUSRSA-N
SMILES
COC[C@H](C(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3)N1CCC2(CCN(c3ccc([C@@H]4c5ccc(O)cc5OC[C@@H]4c4ccccc4)cc3)CC2)CC1
Aliases
BDBM97033 (preferred) BDBM97033 (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:BDBM97033 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97033 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97033 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H](C(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3)N1CCC2(CCN(c3ccc([C@@H]4c5ccc(O)cc5OC[C@@H]4c4ccccc4)cc3)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004256/BDB004256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004256/BDB004256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004256/BDB004256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004256/BDB004256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004256/BDB004256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97033 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records