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BDBM156100

E3L006964
Internal ID: BDB006964
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006964/BDB006964.sdf
Basic Properties
Compound ID
E3L006964
Internal ID
BDB006964
Molecular formula
C25H32ClN5O3
Molecular weight
486.016000
Exact mass
485.219368
XLogP
2.9020
TPSA
78.0100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
GBNRFVHPAIRAIC-OXQOHEQNSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](C(=O)N(C)C)CN1
Aliases
BDBM156100 (preferred) (2R,5R)-1-[2-[6-(2-chlorophenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide (source_name) BDBM156100 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156100 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156100 Open - 10.7270/Q23T9FXQ
PubChem CID90232032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](C(=O)N(C)C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006964/BDB006964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006964/BDB006964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006964/BDB006964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006964/BDB006964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006964/BDB006964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156100 IC50 19 nM High DOI: 10.7270/Q23T9FXQ 1