< Back to small molecule database

BDBM783224

E3L042221
Internal ID: BDB042221
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042221/BDB042221.sdf
Basic Properties
Compound ID
E3L042221
Internal ID
BDB042221
Molecular formula
C68H93F2N9O6
Molecular weight
1170.545000
Exact mass
1169.721688
XLogP
7.3855
TPSA
152.5400
HBA / HBD
11 / 2
Rotatable bonds
19
Heavy atoms / rings
85 / 10
Activity summary
IC50 unknown 282.00000000 nM
1 activity record(s) imported
InChIKey
DEKODQXISLRJIX-GZDCBZLCSA-N
SMILES
C[C@@H]1CN(CC(=O)C2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CC2CCC(C(=O)CCCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5c4cc(Cc4ccc(F)cc4)c(=O)n5C)[C@H](C)C3)CC2)CN1
Aliases
BDBM783224 (preferred) BDBM783224 (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:BDBM783224 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783224 Open - 10.7270/Q2XK8MC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)C2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CC2CCC(C(=O)CCCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5c4cc(Cc4ccc(F)cc4)c(=O)n5C)[C@H](C)C3)CC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042221/BDB042221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042221/BDB042221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042221/BDB042221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042221/BDB042221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042221/BDB042221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783224 IC50 282 nM Moderate DOI: 10.7270/Q2XK8MC8 1