Gastrin
AlkaPlorer ID: AK057491
Synonym: None
IUPAC Name: (4S)-4-amino-5-[2-[(2S)-2-[N-[(2S)-1-[(2S)-1-[(2S)-4-carboxy-1-[(2S)-4-carboxy-1-[(2R)-4-carboxy-1-[(2R)-4-carboxy-1-[(2R)-4-carboxy-1-[(2R)-1-[(2R)-1-[2-[(2R)-1-[(2R)-1-[(2R)-3-carboxy-1-hydroxy-1-[(2R)-1-hydroxy-1-imino-3-phenylpropan-2-yl]iminopropan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxybutan-2-yl]imino-1-hydroxybutan-2-yl]imino-1-hydroxybutan-2-yl]imino-1-hydroxybutan-2-yl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-oxoethyl]imino-5-hydroxypentanoic acid
Structure
SMILES: CSCC[C@@H](N=C(O)[C@@H](CC1=CNC2=CC=CC=C12)N=C(O)CN=C(O)[C@@H](CC1=CC=C(O)C=C1)N=C(O)[C@@H](C)N=C(O)[C@@H](CCC(=O)O)N=C(O)[C@@H](CCC(=O)O)N=C(O)[C@@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H](N)CCC(=O)O)C(O)=N[C@H](CC(=O)O)C(O)=N[C@H](CC1=CC=CC=C1)C(=N)O
InChI: InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
InChIKey: AOXOCDRNSPFDPE-UKEONUMOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gallus gallus | Gallus | Phasianidae | Galliformes | Aves | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 2116.2500000000005
TPSA？: 892.1700000000004
MolLogP？: 10.10087
Number of H-Donors: 28
Number of H-Acceptors: 27
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cholecystokinin B receptor | Kd | 3.2 | nM | 10.1021/jm00048a016 |
| Rattus norvegicus | Cholecystokinin A receptor | IC50 | 0.2 | nM | 10.1021/jm00378a012 |
| Rattus norvegicus | Cholecystokinin B receptor | EC50 | 1000.0 | nM | 10.1021/jm00048a016 |
| Rattus norvegicus | Cholecystokinin B receptor | Kd | 1.4 | nM | 10.1021/jm00048a016 |
| None | Unchecked | EC50 | 600.0 | nM | 10.1021/jm00048a016 |