< Back to small molecule database

US11802131, Example 57

E3L031618
Internal ID: BDB031618
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031618/BDB031618.sdf
Basic Properties
Compound ID
E3L031618
Internal ID
BDB031618
Molecular formula
C12H11N5O3
Molecular weight
273.252000
Exact mass
273.086189
XLogP
-0.7357
TPSA
105.4600
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
RVKMKDINUOLJAA-MRVPVSSYSA-N
SMILES
O=C1CC[C@@H](NC(=O)c2cnn3cccnc23)C(=O)N1
Aliases
BDBM631130 (preferred) US11802131, Example 57 (source_name) BDBM631130 (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:BDBM631130 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631130 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631130 Open - 10.7270/Q20869GN
PubChem CID137533601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](NC(=O)c2cnn3cccnc23)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031618/BDB031618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031618/BDB031618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031618/BDB031618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031618/BDB031618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031618/BDB031618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631130 Kd 7 nM Very high DOI: 10.7270/Q20869GN 2 source records