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BDBM783196

E3L042193

Internal ID: BDB042193

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042193/BDB042193.sdf

Basic Properties

Compound ID

E3L042193

Internal ID

BDB042193

Molecular formula

C71H106F2N12O6

Molecular weight

1261.703000

Exact mass

1260.832636

XLogP

6.6761

TPSA

180.2200

HBA / HBD

12 / 4

Rotatable bonds

Heavy atoms / rings

91 / 10

Activity summary

IC50 unknown 282.00000000 nM
1 activity record(s) imported

InChIKey

OHLAPXCVBUSFDL-KRRCDHDOSA-N

SMILES

CC1CN(C(=O)CCCCCCCCCCCCC(=O)N2C[C@@H](C)N(C[C@H]3CN[C@H](C)CN3CC(=O)N3CCC4NC(=O)C(Cc5ccc(F)cc5)CC43)C[C@@H]2C)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21

Aliases

BDBM783196 (preferred) BDBM783196 (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:BDBM783196	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783196	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC1CN(C(=O)CCCCCCCCCCCCC(=O)N2C[C@@H](C)N(C[C@H]3CN[C@H](C)CN3CC(=O)N3CCC4NC(=O)C(Cc5ccc(F)cc5)CC43)C[C@@H]2C)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042193/BDB042193.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042193/BDB042193.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042193/BDB042193.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042193/BDB042193.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042193/BDB042193.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783196	IC50	282 nM	Moderate	DOI: 10.7270/Q2XK8MC8	1