Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Substance-K receptor
Species	Homo sapiens (Human)
Gene	TACR2
Synonym	NK2 receptor Neurokinin A receptor Tachykinin receptor 2 TAC2R Substance K receptor SP-E receptor SKR Neurokinin B receptor NK-2 receptor NKNAR NK-2R [ Show all ]
Disease	Urinary incontinence Pain Unspecified Irritable bowel syndrome with diarrhoea Irritable bowel syndrome Infantile colics; Postoperative ileus Depression; Anxiety Depression; Acute or chronic pain; Anxiety disorders; Urinary incontinence Chronic obstructive pulmonary disease Asthma Anxiety disorder [ Show all ]
Length	398
Amino acid sequence	MGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
UniProt	P21452
Protein Data Bank	N/A
GPCR-HGmod model	P21452
3D structure model	This predicted structure model is from GPCR-EXP P21452.
BioLiP	N/A
Therapeutic Target Database	T52790
ChEMBL	CHEMBL2327
IUPHAR	361
DrugBank	BE0002222

Ligand

Name	hexachlorophene
Molecular formula	C13H6Cl6O2
IUPAC name	3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
Molecular weight	406.889
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	7.5
Synonyms	LS-1597 DivK1c_000630 70-30-4 ST24029562 MLS-0072923.0001 En-Viron D Concentrated Phenolic Disinfectant AJ-26716 Surgi-Cin NCGC00091195-01 Fesia-sin AT 7 Tox21_302741 NCGC00256580-01 G-Eleven B32 WLN: QR BG DG EG F1R BQ CG EG FG NSC-9887 Germa-Medica (TN) Bis(2-hydroxy-3,5,6-trichlorophenyl)methane Phenol, 2,2'-methylenebis(3,4,6-trichloro- Hexaphene-LV Bis-2,3,5-trichloro-6-hydroxyfenylmethan [Czech] Phisohex(TN) Hexachlorophene, Pharma HMS1920D07 Brevity Blue Liquid Bacteriostatic Scouring Cream 1195388-85-2 SAM002554903 IDI1_000630 CCG-39768 2,2'-Methylene-bis-[3,4,6-trichlorophenol] Septisol (TN) KBio2_006483 CPD000058356 2,5,6,3',5',6'-hexachlorodiphenylmethane Spectrum3_000450 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]phenol Spectrum_000867 Methane, bis(2,3,5-trichloro-6-hydroxyphenyl) DSSTox_RID_75738 AC1L1GAE Ster-zac MLS002152906 Esaclorofene Almederm (TN) Tersaseptic NCGC00091195-04 Fostril AT17 (TN) Trisophen Neosept V Gamophen (TN) BIDD:GT0722 NSC9887 Hexabalm Hexachlorophenum Bis(3,5,6-trichloro-2-hydroxyphenyl)methane Phenol,2'-methylenebis[3,5,6-trichloro- Hexachlorophene Solution, 5000 microg/mL in Methanol Hexophene Bivelon RCRA waste no. U132 HMS3715P21 BSPBio_002100 2,2',3,3',5,5'-Hexachloro-6,6'-dihydroxydiphenylmethane SC-51022 IWW5FV6NK2 2,2-Methylene-bis-[3,4,6-trichlorophenol] Solu-Heks KBioSS_001347 D00859 Dermadex SR-01000721924-5 Methylenebis(3,4,6-trichlorophenol) EINECS 200-733-8 Acigena (TN) STK377478 Nabac 25 ec Exofene (TN) Armohex Tox21_111099_1 NCGC00091195-07 G-11 B 32 UN2875 NSC-49115 GERMA-MEDICA "MG" Bis(2,3,5-tric hloro-6-hydroxyphenyl)methane Pharmakon1600-01500328 Hexachlorophane Hexaclorofeno [INN-Spanish] Bis-2,3,5-trichlor-6-hydroxyfenylmethan pHisoHex Hexachlorophene [USP:INN:BAN] Hilo Cat Flea Powder BRD-K99792991-001-02-6 Ritosept HY-12637 CAS-70-30-4 2,2'-methanediylbis(3,4,6-trichlorophenol) Septi-Soft KBio2_001347 Compound G-11 2,3,3',5,5'-Hexachloro-6,6'-dihydroxydiphenylmethane SPECTRUM1500328 KUC106447N M0219 DSSTox_CID_690 8054-98-6 ST50880633 MLS000028433 Enditch Pet Shampoo AKOS005449243 Surofene NCGC00091195-02 Fo stril At-17 TR-023301 NCGC00258902-01 G-II BDBM31712 ZINC1530968 NSC49115 H3P Bis(2-hydroxy-3,6-trichlorophenyl)methane Phenol, 2,2'-methylenebis[3,4,6-trichloro- Hexachlorophene (USP/INN) Hexascrub Bis-2,5-trichlor-6-hydroxyfenylmethan Pre-Op Hexachlorophene, United States Pharmacopeia (USP) Reference Standard HMS2091J13 Brevity Blue Liquid Sanitizing Scouring Cream 139411-96-4 SBB058855 Isobac CCRIS 331 2,2'-Methylenebis(3,4,6-trichlorophenol) Septofen KBio3_001320 CS-3866 2,5,6-trichlorophenol) Spectrum4_000573 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol SR-01000721924 Methane, bis(2,3,5-trichloro-6-hydroxyphenyl)- DTXSID6020690 ACGUYXCXAPNIKK-UHFFFAOYSA-N Steral MolPort-001-785-865 Esaclorofene [DCIT] AN-41934 Thera-Groom Pet Shampoo for Dogs for Veterinary Use Only NCGC00091195-05 Fostril (TN) AT7 (TN) Turgex NINDS_000630 Gamophene Bilevon Opera_ID_504 Hexachlorofen Hexachlorophenum [INN-Latin] Bis(3,6-trichloro-2-hydroxyphenyl)methane Phiso-Scrub Hexachlorophene [INN] Hexosan Blockade Anti Bacterial Finish Rcra waste number U132 HMS501P12 C08039 2,2'-Dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane SCHEMBL15579 KB-247348 CHEMBL496 2,2-Methylenebis(3,4,6-Trichlorophenol) Soy-dome KSC-19-051 D0ZX2G KUC112427N Distodin 6,6'-Methylenebis(2,4,5-trichlorophenol) SR-01000721924-6 MFCD00002171 Eleven AI3-02372 Surgi-Cen NC00512 Fascol AS-10068 Tox21_201350 NCGC00091195-08 G-11 (TN) B 32 (VAN) UNII-IWW5FV6NK2 NSC-757055 GERMA-MEDICA (MG) Bis(2,3,5-trichloro-6-hydroxyphenyl)methane Phenol, 2,2'-methylenebis(3,4,6-trichloro)- Hexachlorophen Hexafen Bis-2,3,5-trichloro-6-hydroxyfenylmethan Phisohex (TN) Hexachlorophene, PESTANAL(R), analytical standard Hilo Flea Powder BRD-K99792991-001-18-2 0895AC s4632 I14-19538 Caswell No. 566 2,2'-Methylene bis(3,4,6-trichlorophenol) Septisol KBio2_003915 Cotofilm 2,4,6-trichlorophenol] Spectrum2_001105 MCULE-3028228047 DSSTox_GSID_20690 AB00052010_17 Staphene O MLS001148404 EPA Pesticide Chemical Code 044901 Almederm Surofene (TN) NCGC00091195-03 Fomac AT-7 TRICHLOROPHENE NCI-C02653 Gamophen BIDD:ER0608 NSC757055 Hexa-Germ Hexachlorophenone Bis(3,5,6-trichloro-2-hydroxyphenyl)-methane Phenol,2'-methylenebis[3,4,6-trichloro- Hexachlorophene Solution, 5000 microg/mL in Dichloromethane Hexide Bis[3,4,6-trichlorophenol], 2,2'-methylene- PRE-OP II HMS3259C19 BRN 2064407 2,2 -Methylene-bis-[3,4,6-trichlorophenol] SBI-0051403.P003 Isobac 20 CHEBI:5693 2,2'-Methylenebis[3,4,6-trichlorophenol] SMR000058356 KBioGR_001006 CTK9A1850 3,3',5,5',6,6'-Hexachloro-2,2'-dihydroxydiphenylmethane Spectrum5_000792 3,4,6-trichloro-2-[(3,5,6-trichloro-2-hydroxyphenyl)methyl]phenol SR-01000721924-2 Methane,3,5-trichloro-6-hydroxyphenyl) E-Z Scrub Acigena Steraskin Nabac Exofene API0002904 Tox21_111099 NCGC00091195-06 FT-0626955 B & b Flea Kontroller for Dogs Only UN 2875 NSC 49115 Germa-Medica Bilevon (TN) Pedigree Dog Shampoo Bar Hexachlorofen [Czech] Hexaclorofeno Bis-(2-hydroxy-3,5,6-trichlorophenyl)methane Phisodan Hexachlorophene [UN2875] [Poison] Hexosan (TN) BP-30177 REGID_for_CID_3598 HSDB 224 C13H6Cl6O2 2,2'-Dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane Scrubteam Surgical Spongebrush KBio1_000630 cid_3598 2,3',5,5',6,6'-hexachlorodiphenylmethane SPBio_001210 KSC-285-117-1 DB00756 [ Show all ]
Inchi Key	ACGUYXCXAPNIKK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
PubChem CID	3598
ChEMBL	CHEMBL496
IUPHAR	N/A
BindingDB	31712
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4139.2 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1379.7 nM	DrugMatrix in vitro pharmacology data	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417