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BDBM631145

E3L031633
Internal ID: BDB031633
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031633/BDB031633.sdf
Basic Properties
Compound ID
E3L031633
Internal ID
BDB031633
Molecular formula
C13H17N5O3
Molecular weight
291.311000
Exact mass
291.133139
XLogP
-1.3992
TPSA
105.1200
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 194.00000000 nM
2 activity record(s) imported
InChIKey
HBTFWBKPBZUTOJ-QMMMGPOBSA-N
SMILES
Cn1nc(C(=O)N[C@H]2CCC(=O)NC2=O)c2c1CCNC2
Aliases
BDBM631145 (preferred) (S)-N-(2,6-Dioxopiperidin-3-yl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide (source_name) BDBM631145 (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:BDBM631145 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631145 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631145 Open - 10.7270/Q20869GN
PubChem CID150391238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)N[C@H]2CCC(=O)NC2=O)c2c1CCNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031633/BDB031633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031633/BDB031633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031633/BDB031633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031633/BDB031633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031633/BDB031633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631145 Kd 194 nM Moderate DOI: 10.7270/Q20869GN 2 source records