Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Secretin receptor' and Ligand = 'BDBM50327887'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Secretin receptor (Homo sapiens (Human))	BDBM50327887 (CHEMBL1255581 | HSDGTFTSELSRLQDSARLQRLLQGLV-NH2) Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:81.83,129.133,65.72,156.164,48.53,29.33,112.119,12.17,146.148,4.4,95.100,183.186,wD:189.190,76.76,87.91,167.168,137.142,175.180,197.200,123.125,57.61,152.152,37.44,200.203,21.25,104.108,206.207,(111.34,-17.49,;111.34,-19.03,;112.68,-19.8,;110.01,-19.8,;110.01,-21.34,;108.68,-22.1,;107.35,-21.34,;107.35,-19.8,;106.02,-22.1,;104.68,-21.34,;103.34,-22.1,;103.34,-23.64,;102.01,-21.33,;102.01,-19.79,;103.34,-19.03,;103.34,-17.49,;102.02,-16.72,;104.67,-16.72,;100.68,-22.1,;99.34,-21.34,;99.34,-19.8,;98.01,-22.1,;98.01,-23.64,;99.34,-24.41,;99.34,-25.95,;100.67,-23.64,;96.67,-21.34,;95.33,-22.1,;95.33,-23.64,;94,-21.33,;94,-19.79,;95.33,-19.03,;95.33,-17.49,;96.66,-19.79,;92.67,-22.1,;91.34,-21.34,;91.34,-19.8,;90.01,-22.1,;90.01,-23.64,;91.34,-24.41,;91.34,-25.95,;92.67,-26.72,;92.66,-28.26,;91.34,-29.03,;94.01,-29.03,;88.67,-21.34,;87.33,-22.1,;87.33,-23.64,;86,-21.33,;86,-19.79,;87.33,-19.02,;87.33,-17.48,;86.02,-16.72,;88.66,-16.72,;84.68,-22.11,;83.34,-21.35,;83.34,-19.81,;82.01,-22.12,;82.01,-23.66,;83.34,-24.42,;83.34,-25.96,;84.67,-23.66,;80.68,-21.34,;79.33,-22.1,;79.33,-23.64,;78,-21.33,;78,-19.79,;79.33,-19.03,;79.33,-17.49,;80.67,-16.73,;80.66,-15.19,;79.35,-14.42,;82.01,-14.42,;76.68,-22.11,;75.34,-21.35,;75.34,-19.81,;74.01,-22.11,;74.01,-23.65,;72.68,-21.34,;71.34,-22.1,;71.34,-23.64,;70,-21.33,;70,-19.79,;71.36,-19.03,;68.67,-22.11,;67.33,-21.35,;67.33,-19.81,;66,-22.11,;66,-23.65,;67.33,-24.42,;68.68,-23.65,;67.33,-25.96,;64.67,-21.34,;63.33,-22.1,;63.33,-23.64,;62,-21.34,;62,-19.8,;63.33,-19.03,;63.33,-17.49,;62.02,-16.72,;64.66,-16.73,;60.67,-22.1,;59.33,-21.33,;59.33,-19.79,;58,-22.1,;58,-23.64,;59.33,-24.41,;59.33,-25.95,;60.66,-23.64,;56.67,-21.33,;55.33,-22.08,;55.33,-23.62,;54,-21.32,;54,-19.78,;55.33,-19.01,;55.33,-17.47,;56.68,-16.73,;56.65,-15.19,;55.33,-14.43,;58,-14.43,;52.67,-22.1,;51.34,-21.33,;51.34,-19.79,;50,-22.1,;50,-23.64,;51.37,-24.41,;48.67,-21.32,;47.32,-22.06,;47.32,-23.6,;45.99,-21.3,;45.99,-19.76,;47.32,-18.99,;47.32,-17.45,;48.65,-19.76,;44.67,-22.09,;43.33,-21.33,;43.33,-19.79,;42,-22.1,;42,-23.64,;43.33,-24.41,;43.33,-25.95,;42.05,-26.72,;44.66,-26.71,;40.67,-21.31,;39.32,-22.05,;39.32,-23.59,;37.99,-21.28,;37.99,-19.74,;39.38,-18.98,;36.66,-22.06,;35.33,-21.29,;35.33,-19.75,;34,-22.05,;32.66,-21.28,;31.32,-22.03,;31.32,-23.57,;29.99,-21.26,;29.99,-19.72,;31.32,-18.95,;32.63,-19.72,;33.97,-18.95,;33.97,-17.42,;32.63,-16.65,;31.32,-17.42,;28.67,-22.06,;27.32,-21.3,;27.32,-19.76,;26,-22.07,;24.68,-21.27,;23.33,-22.01,;23.33,-23.55,;21.99,-21.24,;20.66,-22.02,;19.33,-21.26,;19.33,-19.72,;18,-22.02,;18,-23.56,;19.33,-24.33,;20.71,-23.57,;19.33,-25.87,;16.68,-21.22,;15.32,-21.95,;15.32,-23.49,;13.99,-21.18,;13.99,-19.64,;15.37,-18.89,;12.66,-21.95,;11.33,-21.18,;11.33,-19.63,;9.99,-21.95,;8.64,-21.17,;9.99,-23.48,;9.07,-24.71,;9.51,-26.17,;8.25,-27.06,;7.01,-26.13,;7.53,-24.68,;26,-23.61,;24.67,-24.38,;27.39,-24.39,;34,-23.59,;32.66,-24.36,;35.35,-24.37,;111.34,-22.1,;111.34,-23.64,;112.68,-21.34,;114.01,-22.11,;114.01,-23.65,;115.34,-24.41,;112.68,-24.41,;115.34,-21.34,;116.67,-22.11,;115.34,-19.8,)| Show InChI InChI=1S/C129H216N42O42/c1-58(2)40-78(119(206)170-99(64(13)14)102(134)189)149-94(181)51-145-105(192)74(29-33-91(131)178)153-113(200)81(43-61(7)8)161-116(203)82(44-62(9)10)159-108(195)72(27-22-38-143-128(137)138)151-110(197)75(30-34-92(132)179)154-114(201)79(41-59(3)4)157-107(194)71(26-21-37-142-127(135)136)150-103(190)65(15)148-121(208)87(53-172)166-118(205)86(49-98(187)188)163-111(198)76(31-35-93(133)180)155-115(202)80(42-60(5)6)158-109(196)73(28-23-39-144-129(139)140)152-122(209)89(55-174)167-117(204)83(45-63(11)12)160-112(199)77(32-36-96(183)184)156-123(210)90(56-175)168-126(213)101(67(17)177)171-120(207)84(46-68-24-19-18-20-25-68)164-125(212)100(66(16)176)169-95(182)52-146-106(193)85(48-97(185)186)162-124(211)88(54-173)165-104(191)70(130)47-69-50-141-57-147-69/h18-20,24-25,50,57-67,70-90,99-101,172-177H,21-23,26-49,51-56,130H2,1-17H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,189)(H,141,147)(H,145,192)(H,146,193)(H,148,208)(H,149,181)(H,150,190)(H,151,197)(H,152,209)(H,153,200)(H,154,201)(H,155,202)(H,156,210)(H,157,194)(H,158,196)(H,159,195)(H,160,199)(H,161,203)(H,162,211)(H,163,198)(H,164,212)(H,165,191)(H,166,205)(H,167,204)(H,168,213)(H,169,182)(H,170,206)(H,171,207)(H,183,184)(H,185,186)(H,187,188)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,67+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-,100-,101-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Mayo Clinic Curated by ChEMBL					Assay Description Displacement of [125I]-secretin-27 from secretin receptor expressed in CHO cells by gamma-spectrometer analysis				Bioorg Med Chem Lett 20: 6040-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.062 BindingDB Entry DOI: 10.7270/Q23778ZG
					More data for this Ligand-Target Pair
Secretin receptor (Homo sapiens (Human))	BDBM50327887 (CHEMBL1255581 | HSDGTFTSELSRLQDSARLQRLLQGLV-NH2) Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:81.83,129.133,65.72,156.164,48.53,29.33,112.119,12.17,146.148,4.4,95.100,183.186,wD:189.190,76.76,87.91,167.168,137.142,175.180,197.200,123.125,57.61,152.152,37.44,200.203,21.25,104.108,206.207,(111.34,-17.49,;111.34,-19.03,;112.68,-19.8,;110.01,-19.8,;110.01,-21.34,;108.68,-22.1,;107.35,-21.34,;107.35,-19.8,;106.02,-22.1,;104.68,-21.34,;103.34,-22.1,;103.34,-23.64,;102.01,-21.33,;102.01,-19.79,;103.34,-19.03,;103.34,-17.49,;102.02,-16.72,;104.67,-16.72,;100.68,-22.1,;99.34,-21.34,;99.34,-19.8,;98.01,-22.1,;98.01,-23.64,;99.34,-24.41,;99.34,-25.95,;100.67,-23.64,;96.67,-21.34,;95.33,-22.1,;95.33,-23.64,;94,-21.33,;94,-19.79,;95.33,-19.03,;95.33,-17.49,;96.66,-19.79,;92.67,-22.1,;91.34,-21.34,;91.34,-19.8,;90.01,-22.1,;90.01,-23.64,;91.34,-24.41,;91.34,-25.95,;92.67,-26.72,;92.66,-28.26,;91.34,-29.03,;94.01,-29.03,;88.67,-21.34,;87.33,-22.1,;87.33,-23.64,;86,-21.33,;86,-19.79,;87.33,-19.02,;87.33,-17.48,;86.02,-16.72,;88.66,-16.72,;84.68,-22.11,;83.34,-21.35,;83.34,-19.81,;82.01,-22.12,;82.01,-23.66,;83.34,-24.42,;83.34,-25.96,;84.67,-23.66,;80.68,-21.34,;79.33,-22.1,;79.33,-23.64,;78,-21.33,;78,-19.79,;79.33,-19.03,;79.33,-17.49,;80.67,-16.73,;80.66,-15.19,;79.35,-14.42,;82.01,-14.42,;76.68,-22.11,;75.34,-21.35,;75.34,-19.81,;74.01,-22.11,;74.01,-23.65,;72.68,-21.34,;71.34,-22.1,;71.34,-23.64,;70,-21.33,;70,-19.79,;71.36,-19.03,;68.67,-22.11,;67.33,-21.35,;67.33,-19.81,;66,-22.11,;66,-23.65,;67.33,-24.42,;68.68,-23.65,;67.33,-25.96,;64.67,-21.34,;63.33,-22.1,;63.33,-23.64,;62,-21.34,;62,-19.8,;63.33,-19.03,;63.33,-17.49,;62.02,-16.72,;64.66,-16.73,;60.67,-22.1,;59.33,-21.33,;59.33,-19.79,;58,-22.1,;58,-23.64,;59.33,-24.41,;59.33,-25.95,;60.66,-23.64,;56.67,-21.33,;55.33,-22.08,;55.33,-23.62,;54,-21.32,;54,-19.78,;55.33,-19.01,;55.33,-17.47,;56.68,-16.73,;56.65,-15.19,;55.33,-14.43,;58,-14.43,;52.67,-22.1,;51.34,-21.33,;51.34,-19.79,;50,-22.1,;50,-23.64,;51.37,-24.41,;48.67,-21.32,;47.32,-22.06,;47.32,-23.6,;45.99,-21.3,;45.99,-19.76,;47.32,-18.99,;47.32,-17.45,;48.65,-19.76,;44.67,-22.09,;43.33,-21.33,;43.33,-19.79,;42,-22.1,;42,-23.64,;43.33,-24.41,;43.33,-25.95,;42.05,-26.72,;44.66,-26.71,;40.67,-21.31,;39.32,-22.05,;39.32,-23.59,;37.99,-21.28,;37.99,-19.74,;39.38,-18.98,;36.66,-22.06,;35.33,-21.29,;35.33,-19.75,;34,-22.05,;32.66,-21.28,;31.32,-22.03,;31.32,-23.57,;29.99,-21.26,;29.99,-19.72,;31.32,-18.95,;32.63,-19.72,;33.97,-18.95,;33.97,-17.42,;32.63,-16.65,;31.32,-17.42,;28.67,-22.06,;27.32,-21.3,;27.32,-19.76,;26,-22.07,;24.68,-21.27,;23.33,-22.01,;23.33,-23.55,;21.99,-21.24,;20.66,-22.02,;19.33,-21.26,;19.33,-19.72,;18,-22.02,;18,-23.56,;19.33,-24.33,;20.71,-23.57,;19.33,-25.87,;16.68,-21.22,;15.32,-21.95,;15.32,-23.49,;13.99,-21.18,;13.99,-19.64,;15.37,-18.89,;12.66,-21.95,;11.33,-21.18,;11.33,-19.63,;9.99,-21.95,;8.64,-21.17,;9.99,-23.48,;9.07,-24.71,;9.51,-26.17,;8.25,-27.06,;7.01,-26.13,;7.53,-24.68,;26,-23.61,;24.67,-24.38,;27.39,-24.39,;34,-23.59,;32.66,-24.36,;35.35,-24.37,;111.34,-22.1,;111.34,-23.64,;112.68,-21.34,;114.01,-22.11,;114.01,-23.65,;115.34,-24.41,;112.68,-24.41,;115.34,-21.34,;116.67,-22.11,;115.34,-19.8,)| Show InChI InChI=1S/C129H216N42O42/c1-58(2)40-78(119(206)170-99(64(13)14)102(134)189)149-94(181)51-145-105(192)74(29-33-91(131)178)153-113(200)81(43-61(7)8)161-116(203)82(44-62(9)10)159-108(195)72(27-22-38-143-128(137)138)151-110(197)75(30-34-92(132)179)154-114(201)79(41-59(3)4)157-107(194)71(26-21-37-142-127(135)136)150-103(190)65(15)148-121(208)87(53-172)166-118(205)86(49-98(187)188)163-111(198)76(31-35-93(133)180)155-115(202)80(42-60(5)6)158-109(196)73(28-23-39-144-129(139)140)152-122(209)89(55-174)167-117(204)83(45-63(11)12)160-112(199)77(32-36-96(183)184)156-123(210)90(56-175)168-126(213)101(67(17)177)171-120(207)84(46-68-24-19-18-20-25-68)164-125(212)100(66(16)176)169-95(182)52-146-106(193)85(48-97(185)186)162-124(211)88(54-173)165-104(191)70(130)47-69-50-141-57-147-69/h18-20,24-25,50,57-67,70-90,99-101,172-177H,21-23,26-49,51-56,130H2,1-17H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,189)(H,141,147)(H,145,192)(H,146,193)(H,148,208)(H,149,181)(H,150,190)(H,151,197)(H,152,209)(H,153,200)(H,154,201)(H,155,202)(H,156,210)(H,157,194)(H,158,196)(H,159,195)(H,160,199)(H,161,203)(H,162,211)(H,163,198)(H,164,212)(H,165,191)(H,166,205)(H,167,204)(H,168,213)(H,169,182)(H,170,206)(H,171,207)(H,183,184)(H,185,186)(H,187,188)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,67+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-,100-,101-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0800	n/a	n/a	n/a	n/a
Mayo Clinic Curated by ChEMBL					Assay Description Agonist activity at secretin receptor expressed in CHO cells assessed as increase of cAMP level				Bioorg Med Chem Lett 20: 6040-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.062 BindingDB Entry DOI: 10.7270/Q23778ZG
					More data for this Ligand-Target Pair