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BDBM511636

E3L021134
Internal ID: BDB021134
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021134/BDB021134.sdf
Basic Properties
Compound ID
E3L021134
Internal ID
BDB021134
Molecular formula
C45H54N8O9
Molecular weight
850.974000
Exact mass
850.401375
XLogP
4.6145
TPSA
208.6800
HBA / HBD
12 / 4
Rotatable bonds
18
Heavy atoms / rings
62 / 7
Activity summary
IC50 unknown 15420.00000000 nM
2 activity record(s) imported
InChIKey
IXJZXJGZWGBOTA-KOBZZRQBSA-N
SMILES
COc1cc(C(=O)NCCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
Aliases
BDBM511636 (preferred) BDBM511636 (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:BDBM511636 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511636 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511636 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NCCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021134/BDB021134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021134/BDB021134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021134/BDB021134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021134/BDB021134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021134/BDB021134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511636 IC50 15420 nM Low DOI: 10.7270/Q2G44TFM 2 source records