BBJ

N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide

Created:	2017-08-07
Last modified:	2017-12-06

Find Related PDB Entry
4 entries where BBJ is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	11

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
Systematic Name (OpenEye OEToolkits)	~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
Formula	C₁₁ H₁₃ Br F N₇ O₄ S
Molecular Weight	438.233
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O
SMILES	CACTVS	3.385	N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F
InChI	InChI	1.03	InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
InChIKey	InChI	1.03	FBKMWOJEPMPVTQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11717
Name	Epacadostat
Groups	investigational
Description	Epacadostat has been used in trials studying the treatment of HL, Melanoma, Glioblastoma, Mucosal Melanoma, and Ovarian Carcinoma, among others.
Synonyms	Epacadostatum Epacadostat
Categories	Amides Amines Antineoplastic Agents Antineoplastic and Immunomodulating Agents Hydroxylamines Sulfones Sulfur Compounds
ATC-Code	L01XX58
CAS number	1204669-58-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Indoleamine 2,3-dioxygenase 1	MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLI...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682