BDBM50517359 CHEMBL4534236

SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

InChI Key: InChIKey=CYCOQCORURTMQB-BOVVMFHJSA-N

Data: 2 IC50  2 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 4 hits for monomerid = 50517359   

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
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50517359 (CHEMBL4534236) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C88H128N14O28S/c1-3-5-27-65(82(115)94-54-75(105)96-70(49-59-53-93-64-30-24-22-26-62(59)64)85(118)99-66(28-6-4-2)83(116)102-72(51-80(112)113)87(120)100-68(81(89)114)48-58-52-92-63-29-23-21-25-61(58)63)98-84(117)69(47-57-33-35-60(36-34-57)130-131(123,124)125)101-86(119)71(50-79(110)111)97-77(107)56-129-46-44-127-42-40-91-76(106)55-128-45-43-126-41-39-90-73(103)38-37-67(88(121)122)95-74(104)31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-78(108)109/h21-26,29-30,33-36,52-53,65-72,92-93H,3-20,27-28,31-32,37-51,54-56H2,1-2H3,(H2,89,114)(H,90,103)(H,91,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,117)(H,99,118)(H,100,120)(H,101,119)(H,102,116)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay				J Med Chem 62: 1407-1419 (2019) Article DOI: 10.1021/acs.jmedchem.8b01558
					More data for this Ligand-Target Pair
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50517359 (CHEMBL4534236) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C88H128N14O28S/c1-3-5-27-65(82(115)94-54-75(105)96-70(49-59-53-93-64-30-24-22-26-62(59)64)85(118)99-66(28-6-4-2)83(116)102-72(51-80(112)113)87(120)100-68(81(89)114)48-58-52-92-63-29-23-21-25-61(58)63)98-84(117)69(47-57-33-35-60(36-34-57)130-131(123,124)125)101-86(119)71(50-79(110)111)97-77(107)56-129-46-44-127-42-40-91-76(106)55-128-45-43-126-41-39-90-73(103)38-37-67(88(121)122)95-74(104)31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-78(108)109/h21-26,29-30,33-36,52-53,65-72,92-93H,3-20,27-28,31-32,37-51,54-56H2,1-2H3,(H2,89,114)(H,90,103)(H,91,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,117)(H,99,118)(H,100,120)(H,101,119)(H,102,116)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.324	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay				J Med Chem 62: 1407-1419 (2019) Article DOI: 10.1021/acs.jmedchem.8b01558
					More data for this Ligand-Target Pair
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50517359 (CHEMBL4534236) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C88H128N14O28S/c1-3-5-27-65(82(115)94-54-75(105)96-70(49-59-53-93-64-30-24-22-26-62(59)64)85(118)99-66(28-6-4-2)83(116)102-72(51-80(112)113)87(120)100-68(81(89)114)48-58-52-92-63-29-23-21-25-61(58)63)98-84(117)69(47-57-33-35-60(36-34-57)130-131(123,124)125)101-86(119)71(50-79(110)111)97-77(107)56-129-46-44-127-42-40-91-76(106)55-128-45-43-126-41-39-90-73(103)38-37-67(88(121)122)95-74(104)31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-78(108)109/h21-26,29-30,33-36,52-53,65-72,92-93H,3-20,27-28,31-32,37-51,54-56H2,1-2H3,(H2,89,114)(H,90,103)(H,91,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,117)(H,99,118)(H,100,120)(H,101,119)(H,102,116)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.417	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay				J Med Chem 62: 1407-1419 (2019) Article DOI: 10.1021/acs.jmedchem.8b01558
					More data for this Ligand-Target Pair
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50517359 (CHEMBL4534236) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C88H128N14O28S/c1-3-5-27-65(82(115)94-54-75(105)96-70(49-59-53-93-64-30-24-22-26-62(59)64)85(118)99-66(28-6-4-2)83(116)102-72(51-80(112)113)87(120)100-68(81(89)114)48-58-52-92-63-29-23-21-25-61(58)63)98-84(117)69(47-57-33-35-60(36-34-57)130-131(123,124)125)101-86(119)71(50-79(110)111)97-77(107)56-129-46-44-127-42-40-91-76(106)55-128-45-43-126-41-39-90-73(103)38-37-67(88(121)122)95-74(104)31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-78(108)109/h21-26,29-30,33-36,52-53,65-72,92-93H,3-20,27-28,31-32,37-51,54-56H2,1-2H3,(H2,89,114)(H,90,103)(H,91,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,117)(H,99,118)(H,100,120)(H,101,119)(H,102,116)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.132	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay				J Med Chem 62: 1407-1419 (2019) Article DOI: 10.1021/acs.jmedchem.8b01558
					More data for this Ligand-Target Pair