Ligand
Ligand Name:   benzyl isothiocyanate
Ligand Type:   non-polymer
Ligand ID:   COVPDB431 PubChem:   2346
Synonym(s):  
  •   622-78-6
  • benzylisothiocyanate
  • (isothiocyanatomethyl)benzene
  • benzyl mustard oil
  • benzylsenfoel
  • tromacaps
  • tromalyt
  • urogran
  • benzyl-isothiocyanate
  • benzene, (isothiocyanatomethyl)-
  • isothiocyanic acid, benzyl ester
  • isothiocyanatomethylbenzene
  • isothiocyanic acid benzyl ester
  • benzylsenfoel [german]
  • ab 2 (van)
  • alpha-isothiocyanatotoluene
  • isothiocyanotaomethylbenzene
  • isothiocyanatomethyl-benzene
  • unii-871j6yor8q
  • mfcd00004819
  • nsc 118976
  • bitc
  • benzyl isothiocyanate, 98%
  • (isothiocyanatomethyl)-benzene
  • chembl55285
  • 871j6yor8q
  • ab 2
  • chebi:17484
  • toluene, .alpha.-isothiocyanato-
  • nsc118976
  • benzylsenfoel (german)
  • phenylmethanisothiocyanate
  • pmitc cpd
  • toluene, alpha-isothiocyanato-
  • ccris 3145
  • sr-05000002381
  • einecs 210-753-9
  • phenylmethyl isothiocyanate
  • brn 0386135
  • tromocaps
  • ai3-02736
  • benzyl isothio cyanate
  • pubchem14549
  • spectrum_001820
  • specplus_000684
  • tromalyt active substance
  • dsstox_cid_155
  • spectrum2_000852
  • spectrum3_000793
  • spectrum4_001059
  • spectrum5_001837
  • wln: scn1r
  • acmc-209n1k
  • ncimech_000859
  • alpha-isothiocyanato-toluene
  • benzyl isothiocyanate-[d7]
  • isothiocyanato-methyl-benzene
  • dsstox_rid_75407
  • dsstox_gsid_20155
  • schembl44145
  • bspbio_002526
  • kbiogr_001358
  • kbioss_002323
  • 4-12-00-02276 (beilstein handbook reference)
  • divk1c_006780
  • spectrum1503006
  • spbio_000863
  • (isothiocyanatomethyl)benzene #
  • 1-(isothiocyanatomethyl)benzene
  • bitc, 17
  • toluene, alpha -isothiocyanato-
  • dtxsid0020155
  • fema 4428
  • kbio1_001724
  • kbio2_002321
  • kbio2_004889
  • kbio2_007457
  • kbio3_001746
  • timtec-bb sbb002731
  • akos jy2090023
  • benzyl isothiocyanate, 98%, fg
  • otava-bb 1055640
  • hms1921p18
  • pharmakon1600-01503006
  • (isothiocyanatomethyl)benzene, 9ci
  • zinc1529592
  • akos bbs-00004442
  • tox21_201191
  • anw-34134
  • bbl013129
  • bdbm50240520
  • ccg-35868
  • nsc758206
  • s4783
  • sbb002731
  • stk399787
  • akos000212138
  • as04379
  • ls11773
  • mcule-5989558191
  • nsc-118976
  • nsc-758206
  • sdccgmls-0066697.p001
  • qtl1_000013
  • ncgc00094982-01
  • ncgc00094982-02
  • ncgc00094982-03
  • ncgc00094982-04
  • ncgc00258743-01
  • benzyl isothiocyanate, analytical standard
  • bp-12924
  • cas-622-78-6
  • hy-77813
  • nci60_000455
  • ps-10308
  • sbi-0052749.p002
  • db-022613
  • cs-0006958
  • ft-0622167
  • i0224
  • st50214559
  • c03098
  • ab00053249_03
  • j-650076
  • sr-05000002381-1
  • sr-05000002381-2
  • q18341725
  • f0001-1663
show 127 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL55285
Canonical SMILES:   S=C=NCc1ccccc1
Standard InChI:   InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Molecular Formula:   C8H7NS Mol. Weight:   149.02992 logP:   2.2894
HBD:   0 HBA:   2
#Rotatable Bonds:   2 TPSA:   12.36

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Macrophage migration inhibitory factor P14174 (MIF_HUMAN) Homo sapiens (Human) 3WNR 9BE IC50 : 530 nM PDBBind SHOW