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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	4-(isopropylamino)-3-nitrobenzoic acid
Molecular formula	C10H12N2O4
IUPAC name	3-nitro-4-(propan-2-ylamino)benzoic acid
Molecular weight	224.216
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.7
Synonyms	284672-95-3 AX8091363 I01-13205 AB48532 SCHEMBL4238591 AKOS000213701 DTXSID50470936 Benzoic acid, 4-[(1-methylethyl)amino]-3-nitro- KB-239037 ACM284672953 CHEMBL235144 TR-012564 AKOS015965416 FT-0681510 4-Isopropylamino-3-nitro-benzoic acid Benzoic acid,4-[(1-methylethyl)amino]-3-nitro- NUPCSJZDHMGMBF-UHFFFAOYSA-N AJ-63525 CTK4G1489 ZINC13276572 [ Show all ]
Inchi Key	NUPCSJZDHMGMBF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H12N2O4/c1-6(2)11-8-4-3-7(10(13)14)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)
PubChem CID	11708383
ChEMBL	CHEMBL235144
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
232541	Hydroxycarboxylic acid receptor 3	P49019	HCAR3	Homo sapiens (Human)	387

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