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GPCR

NameRhodopsin
SpeciesBos taurus (Bovine)
GeneRHO
SynonymN/A
DiseaseN/A for non-human GPCRs
Length348
Amino acid sequenceMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTTLCCGKNPLGDDEASTTVSKTETSQVAPA
UniProtP02699
Protein Data Bank2i35, 2j4y, 2ped, 3c9l, 3c9m, 2hpy, 2g87, 1u19, 1ln6, 1l9h, 1jfp, 1hzx, 1gzm, 1f88, 2x72, 3dqb, 3oax, 3pqr, 6fkd, 6fkc, 6fkb, 6fka, 6fk9, 6fk8, 6fk7, 6fk6, 5wkt, 5te5, 5en0, 5dys, 4x1h, 4pxf, 4j4q, 4a4m, 3pxo, 6fuf
GPCR-HGmod modelN/A
3D structure modelThis structure is from PDB ID 2i35.
BioLiPBL0058001,BL0058005, BL0144059,BL0144060,BL0144061,, BL0144063, BL0149211, BL0186942,BL0186949, BL0186943,BL0186944,BL0186945,, BL0186947,BL0186953, BL0186948,BL0186954, BL0193496, BL0193497, BL0144058, BL0144057, BL0125584, BL0091202,BL0091203,BL0091204,, BL0091206,BL0091210, BL0095323,BL0095324,BL0095325,, BL0095326,BL0095330, BL0096347, BL0099220,BL0099221, BL0107380,BL0107381,BL0107382,, BL0107384,BL0107388, BL0125583, BL0193498, BL0194274, BL0219382, BL0398941, BL0409985, BL0409986, BL0409987, BL0409988, BL0409989, BL0409990, BL0409991, BL0409992, BL0372701, BL0354047, BL0354046, BL0219383, BL0259697, BL0259698,BL0259699,BL0259700,, BL0259702, BL0291136, BL0291137, BL0329157, BL0329158,BL0329159, BL0354035, BL0428638, BL0057997,BL0057998,BL0057999,, BL0032596, BL0398940, BL0012775,BL0012777, BL0012776,BL0012778, BL0018454,BL0018461, BL0018455,BL0018456,BL0018457,, BL0018459,BL0018467, BL0021853,BL0021854,BL0021855,, BL0021857,BL0021861, BL0025799, BL0031623,BL0031624,BL0031625,, BL0031627,BL0031631
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5739
IUPHARN/A
DrugBankN/A

Ligand

NameMadecassic acid
Molecular formulaC30H48O6
IUPAC name(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular weight504.708
Hydrogen bond acceptor6
Hydrogen bond donor5
XlogP4.4
SynonymsSR-05000002181-3
AKOS015896782
madecassica acid;
ZINC14243546
(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid
[ Show all ]
Inchi KeyPRAUVHZJPXOEIF-AOLYGAPISA-N
Inchi IDInChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
PubChem CID73412
ChEMBLCHEMBL481854
IUPHARN/A
BindingDB50244879
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC50120000.0 nMPMID18707087BindingDB,ChEMBL
IC50180000.0 nMPMID18707087BindingDB,ChEMBL

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