< Back to small molecule database

BDBM783214

E3L042211
Internal ID: BDB042211
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042211/BDB042211.sdf
Basic Properties
Compound ID
E3L042211
Internal ID
BDB042211
Molecular formula
C60H80F2N12O6
Molecular weight
1103.374000
Exact mass
1102.629185
XLogP
2.9083
TPSA
183.9800
HBA / HBD
12 / 4
Rotatable bonds
16
Heavy atoms / rings
80 / 10
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
QEDRDGXAXVKOML-KLHAWTAPSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(C(=O)CCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)[C@H](C)C3)CC2)CN1
Aliases
BDBM783214 (preferred) BDBM783214 (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:BDBM783214 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783214 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)N2CCc3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(C(=O)CCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)[C@H](C)C3)CC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042211/BDB042211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042211/BDB042211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042211/BDB042211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042211/BDB042211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042211/BDB042211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783214 IC50 16 nM High DOI: 10.7270/Q2XK8MC8 1