< Back to small molecule database

Srlnrrasf

E3L033000
Internal ID: BDB033000
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033000/BDB033000.sdf
Basic Properties
Compound ID
E3L033000
Internal ID
BDB033000
Molecular formula
C46H79N19O13
Molecular weight
1106.258000
Exact mass
1105.610474
XLogP
-7.7648
TPSA
565.3700
HBA / HBD
16 / 22
Rotatable bonds
37
Heavy atoms / rings
78 / 1
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
LMVXQOAFJAMGJQ-QZRNFYKLSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Aliases
BDBM655771 (preferred) Srlnrrasf (source_name) BDBM655771 (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:BDBM655771 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655771 Open - 10.7270/Q22N56JB
PubChem CID171392577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033000/BDB033000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033000/BDB033000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033000/BDB033000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033000/BDB033000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033000/BDB033000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655771 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1