BDBM50327888 CHEMBL1256314

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](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](C(C)C)C(N)=O

InChI Key: InChIKey=HZIIFOFEPLDDNI-GDBVFDKBSA-N

Data: 1 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50327888   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Secretin receptor (Homo sapiens (Human))	BDBM50327888 (CHEMBL1256314) 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](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:197.200,177.181,81.83,150.159,65.72,48.53,112.119,29.33,12.17,95.100,4.4,129.138,wD:183.185,146.147,141.141,87.91,76.76,37.44,169.175,191.195,123.125,57.61,161.163,21.25,104.108,206.209,(102.97,-19.16,;102.97,-20.7,;104.3,-21.48,;101.64,-21.48,;101.64,-23.02,;100.31,-23.79,;98.97,-23.02,;98.97,-21.48,;97.64,-23.79,;96.3,-23.02,;94.97,-23.79,;94.97,-25.33,;93.63,-23.02,;93.63,-21.48,;94.97,-20.71,;94.97,-19.17,;93.64,-18.4,;96.3,-18.4,;92.3,-23.79,;90.96,-23.02,;90.96,-21.48,;89.63,-23.79,;89.63,-25.33,;90.96,-26.1,;90.96,-27.64,;92.29,-25.33,;88.29,-23.02,;86.96,-23.79,;86.96,-25.33,;85.62,-23.02,;85.62,-21.48,;86.96,-20.71,;86.96,-19.17,;88.29,-21.48,;84.28,-23.78,;82.95,-23.01,;82.95,-21.47,;81.61,-23.78,;81.61,-25.32,;82.95,-26.09,;82.95,-27.63,;84.28,-28.4,;84.29,-29.94,;82.94,-30.71,;85.62,-30.7,;80.29,-23.01,;78.95,-23.78,;78.95,-25.32,;77.62,-23.01,;77.62,-21.47,;78.95,-20.7,;78.95,-19.16,;77.6,-18.38,;80.29,-18.39,;76.27,-23.77,;74.94,-23,;74.94,-21.46,;73.6,-23.77,;73.6,-25.31,;74.94,-26.08,;74.94,-27.62,;76.27,-25.31,;72.27,-23,;70.94,-23.78,;70.94,-25.32,;69.61,-23.02,;69.61,-21.48,;70.94,-20.7,;70.94,-19.16,;72.27,-18.38,;72.28,-16.84,;70.95,-16.04,;73.61,-16.05,;68.26,-23.77,;66.92,-23.01,;66.92,-21.47,;65.59,-23.78,;65.59,-25.32,;64.26,-23,;62.94,-23.79,;62.94,-25.33,;61.6,-23.02,;61.6,-21.48,;62.92,-20.68,;60.25,-23.77,;58.91,-23.01,;58.91,-21.47,;57.58,-23.78,;57.58,-25.32,;58.91,-26.09,;60.23,-25.29,;58.91,-27.63,;56.24,-23.01,;54.91,-23.78,;54.91,-25.32,;53.57,-23.01,;53.57,-21.47,;54.91,-20.7,;54.91,-19.16,;53.58,-18.39,;56.24,-18.39,;52.24,-23.78,;50.9,-23.01,;50.9,-21.47,;49.57,-23.77,;49.57,-25.31,;50.9,-26.09,;50.9,-27.63,;52.23,-25.31,;48.23,-23.01,;46.89,-23.77,;46.89,-25.31,;45.56,-23,;45.56,-21.46,;46.89,-20.69,;46.89,-19.15,;48.22,-18.38,;48.22,-16.84,;46.89,-16.05,;49.56,-16.06,;44.22,-23.77,;42.89,-23,;42.89,-21.46,;41.55,-23.77,;41.55,-25.31,;42.89,-26.07,;40.22,-22.99,;38.89,-23.76,;38.89,-25.3,;37.56,-22.99,;37.56,-21.45,;38.89,-20.68,;40.22,-21.46,;41.55,-20.68,;41.55,-19.14,;42.89,-18.35,;40.22,-18.37,;38.89,-19.14,;36.22,-23.76,;34.89,-23,;34.89,-21.46,;33.56,-23.76,;33.56,-25.3,;34.89,-26.07,;26.89,-26.07,;25.56,-25.3,;25.56,-23.76,;24.22,-23,;22.89,-23.76,;22.89,-25.3,;21.55,-23,;21.55,-21.46,;22.89,-20.68,;24.21,-21.45,;25.55,-20.68,;25.55,-19.14,;24.21,-18.37,;22.89,-19.14,;20.21,-23.76,;18.87,-23,;18.87,-21.46,;17.54,-23.76,;16.2,-23,;14.86,-23.77,;14.86,-25.31,;13.53,-23,;12.18,-23.76,;10.84,-23,;10.84,-21.46,;9.52,-23.77,;9.52,-25.31,;10.84,-26.08,;12.17,-25.31,;10.84,-27.62,;8.18,-23,;6.85,-23.77,;6.85,-25.31,;5.51,-23,;5.51,-21.46,;6.86,-20.66,;4.17,-23.76,;2.83,-23,;2.83,-21.45,;1.5,-23.76,;.15,-22.99,;1.49,-25.29,;.58,-26.52,;1.01,-27.99,;-.24,-28.87,;-1.48,-27.94,;-.96,-26.49,;17.54,-25.3,;16.2,-26.08,;18.86,-26.05,;26.89,-23,;26.89,-21.46,;28.22,-23.76,;29.56,-23,;29.56,-21.46,;30.9,-20.68,;30.89,-23.76,;30.89,-25.3,;32.22,-23,;102.97,-23.78,;102.97,-25.32,;104.31,-23.02,;105.65,-23.78,;105.65,-25.32,;106.98,-26.1,;104.31,-26.1,;106.98,-23.02,;108.32,-23.79,;106.98,-21.48,)| Show InChI InChI=1S/C129H208N42O40S2/c1-59(2)39-78(119(204)171-100(64(11)12)102(134)187)149-96(181)50-145-105(190)75(30-33-93(131)178)153-112(197)81(42-62(7)8)159-115(200)82(43-63(9)10)158-108(193)73(24-19-37-143-128(137)138)151-110(195)76(31-34-94(132)179)154-113(198)79(40-60(3)4)156-107(192)72(23-18-36-142-127(135)136)150-103(188)65(13)148-120(205)87(52-172)165-118(203)86(48-99(185)186)162-111(196)77(32-35-95(133)180)155-114(199)80(41-61(5)6)157-109(194)74(25-20-38-144-129(139)140)152-121(206)89(54-174)166-116(201)83(45-68-26-28-70(177)29-27-68)160-124(209)91-56-212-213-57-92(125(210)167-90(55-175)123(208)169-91)168-117(202)84(44-67-21-16-15-17-22-67)163-126(211)101(66(14)176)170-97(182)51-146-106(191)85(47-98(183)184)161-122(207)88(53-173)164-104(189)71(130)46-69-49-141-58-147-69/h15-17,21-22,26-29,49,58-66,71-92,100-101,172-177H,18-20,23-25,30-48,50-57,130H2,1-14H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,187)(H,141,147)(H,145,190)(H,146,191)(H,148,205)(H,149,181)(H,150,188)(H,151,195)(H,152,206)(H,153,197)(H,154,198)(H,155,199)(H,156,192)(H,157,194)(H,158,193)(H,159,200)(H,160,209)(H,161,207)(H,162,196)(H,163,211)(H,164,189)(H,165,203)(H,166,201)(H,167,210)(H,168,202)(H,169,208)(H,170,182)(H,171,204)(H,183,184)(H,185,186)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,100-,101-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	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))	BDBM50327888 (CHEMBL1256314) 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](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:197.200,177.181,81.83,150.159,65.72,48.53,112.119,29.33,12.17,95.100,4.4,129.138,wD:183.185,146.147,141.141,87.91,76.76,37.44,169.175,191.195,123.125,57.61,161.163,21.25,104.108,206.209,(102.97,-19.16,;102.97,-20.7,;104.3,-21.48,;101.64,-21.48,;101.64,-23.02,;100.31,-23.79,;98.97,-23.02,;98.97,-21.48,;97.64,-23.79,;96.3,-23.02,;94.97,-23.79,;94.97,-25.33,;93.63,-23.02,;93.63,-21.48,;94.97,-20.71,;94.97,-19.17,;93.64,-18.4,;96.3,-18.4,;92.3,-23.79,;90.96,-23.02,;90.96,-21.48,;89.63,-23.79,;89.63,-25.33,;90.96,-26.1,;90.96,-27.64,;92.29,-25.33,;88.29,-23.02,;86.96,-23.79,;86.96,-25.33,;85.62,-23.02,;85.62,-21.48,;86.96,-20.71,;86.96,-19.17,;88.29,-21.48,;84.28,-23.78,;82.95,-23.01,;82.95,-21.47,;81.61,-23.78,;81.61,-25.32,;82.95,-26.09,;82.95,-27.63,;84.28,-28.4,;84.29,-29.94,;82.94,-30.71,;85.62,-30.7,;80.29,-23.01,;78.95,-23.78,;78.95,-25.32,;77.62,-23.01,;77.62,-21.47,;78.95,-20.7,;78.95,-19.16,;77.6,-18.38,;80.29,-18.39,;76.27,-23.77,;74.94,-23,;74.94,-21.46,;73.6,-23.77,;73.6,-25.31,;74.94,-26.08,;74.94,-27.62,;76.27,-25.31,;72.27,-23,;70.94,-23.78,;70.94,-25.32,;69.61,-23.02,;69.61,-21.48,;70.94,-20.7,;70.94,-19.16,;72.27,-18.38,;72.28,-16.84,;70.95,-16.04,;73.61,-16.05,;68.26,-23.77,;66.92,-23.01,;66.92,-21.47,;65.59,-23.78,;65.59,-25.32,;64.26,-23,;62.94,-23.79,;62.94,-25.33,;61.6,-23.02,;61.6,-21.48,;62.92,-20.68,;60.25,-23.77,;58.91,-23.01,;58.91,-21.47,;57.58,-23.78,;57.58,-25.32,;58.91,-26.09,;60.23,-25.29,;58.91,-27.63,;56.24,-23.01,;54.91,-23.78,;54.91,-25.32,;53.57,-23.01,;53.57,-21.47,;54.91,-20.7,;54.91,-19.16,;53.58,-18.39,;56.24,-18.39,;52.24,-23.78,;50.9,-23.01,;50.9,-21.47,;49.57,-23.77,;49.57,-25.31,;50.9,-26.09,;50.9,-27.63,;52.23,-25.31,;48.23,-23.01,;46.89,-23.77,;46.89,-25.31,;45.56,-23,;45.56,-21.46,;46.89,-20.69,;46.89,-19.15,;48.22,-18.38,;48.22,-16.84,;46.89,-16.05,;49.56,-16.06,;44.22,-23.77,;42.89,-23,;42.89,-21.46,;41.55,-23.77,;41.55,-25.31,;42.89,-26.07,;40.22,-22.99,;38.89,-23.76,;38.89,-25.3,;37.56,-22.99,;37.56,-21.45,;38.89,-20.68,;40.22,-21.46,;41.55,-20.68,;41.55,-19.14,;42.89,-18.35,;40.22,-18.37,;38.89,-19.14,;36.22,-23.76,;34.89,-23,;34.89,-21.46,;33.56,-23.76,;33.56,-25.3,;34.89,-26.07,;26.89,-26.07,;25.56,-25.3,;25.56,-23.76,;24.22,-23,;22.89,-23.76,;22.89,-25.3,;21.55,-23,;21.55,-21.46,;22.89,-20.68,;24.21,-21.45,;25.55,-20.68,;25.55,-19.14,;24.21,-18.37,;22.89,-19.14,;20.21,-23.76,;18.87,-23,;18.87,-21.46,;17.54,-23.76,;16.2,-23,;14.86,-23.77,;14.86,-25.31,;13.53,-23,;12.18,-23.76,;10.84,-23,;10.84,-21.46,;9.52,-23.77,;9.52,-25.31,;10.84,-26.08,;12.17,-25.31,;10.84,-27.62,;8.18,-23,;6.85,-23.77,;6.85,-25.31,;5.51,-23,;5.51,-21.46,;6.86,-20.66,;4.17,-23.76,;2.83,-23,;2.83,-21.45,;1.5,-23.76,;.15,-22.99,;1.49,-25.29,;.58,-26.52,;1.01,-27.99,;-.24,-28.87,;-1.48,-27.94,;-.96,-26.49,;17.54,-25.3,;16.2,-26.08,;18.86,-26.05,;26.89,-23,;26.89,-21.46,;28.22,-23.76,;29.56,-23,;29.56,-21.46,;30.9,-20.68,;30.89,-23.76,;30.89,-25.3,;32.22,-23,;102.97,-23.78,;102.97,-25.32,;104.31,-23.02,;105.65,-23.78,;105.65,-25.32,;106.98,-26.1,;104.31,-26.1,;106.98,-23.02,;108.32,-23.79,;106.98,-21.48,)| Show InChI InChI=1S/C129H208N42O40S2/c1-59(2)39-78(119(204)171-100(64(11)12)102(134)187)149-96(181)50-145-105(190)75(30-33-93(131)178)153-112(197)81(42-62(7)8)159-115(200)82(43-63(9)10)158-108(193)73(24-19-37-143-128(137)138)151-110(195)76(31-34-94(132)179)154-113(198)79(40-60(3)4)156-107(192)72(23-18-36-142-127(135)136)150-103(188)65(13)148-120(205)87(52-172)165-118(203)86(48-99(185)186)162-111(196)77(32-35-95(133)180)155-114(199)80(41-61(5)6)157-109(194)74(25-20-38-144-129(139)140)152-121(206)89(54-174)166-116(201)83(45-68-26-28-70(177)29-27-68)160-124(209)91-56-212-213-57-92(125(210)167-90(55-175)123(208)169-91)168-117(202)84(44-67-21-16-15-17-22-67)163-126(211)101(66(14)176)170-97(182)51-146-106(191)85(47-98(183)184)161-122(207)88(53-173)164-104(189)71(130)46-69-49-141-58-147-69/h15-17,21-22,26-29,49,58-66,71-92,100-101,172-177H,18-20,23-25,30-48,50-57,130H2,1-14H3,(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,187)(H,141,147)(H,145,190)(H,146,191)(H,148,205)(H,149,181)(H,150,188)(H,151,195)(H,152,206)(H,153,197)(H,154,198)(H,155,199)(H,156,192)(H,157,194)(H,158,193)(H,159,200)(H,160,209)(H,161,207)(H,162,196)(H,163,211)(H,164,189)(H,165,203)(H,166,201)(H,167,210)(H,168,202)(H,169,208)(H,170,182)(H,171,204)(H,183,184)(H,185,186)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,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	0.100	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