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BDBM616157

E3L030640
Internal ID: BDB030640
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB030640/BDB030640.sdf
Basic Properties
Compound ID
E3L030640
Internal ID
BDB030640
Molecular formula
C16H12N4O5
Molecular weight
340.295000
Exact mass
340.080769
XLogP
0.1835
TPSA
132.4600
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
HDXFPMPNAQFYRB-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)C(=O)N1
Aliases
BDBM616157 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindoline-1,3-dione (source_name) BDBM616157 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM616157 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM616157 Open - 10.7270/Q2XD15TB
PubChem CID166923731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030640/BDB030640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030640/BDB030640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030640/BDB030640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030640/BDB030640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030640/BDB030640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM616157 Kd 540 nM Moderate DOI: 10.7270/Q2XD15TB 1