BDBM50517356 CHEMBL4557012

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](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=OKQYFUTVJIHUEB-UCFSWNRUSA-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 = 50517356   

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))	BDBM50517356 (CHEMBL4557012) 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](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C96H139N15O29S/c1-5-6-34-72(89(124)102-61-82(114)104-76(57-67-60-101-71-36-27-25-33-69(67)71)91(126)107-73(37-28-29-46-100-96(132)109-70-35-26-24-30-64(70)2)93(128)111(4)79(59-87(121)122)94(129)110(3)78(88(97)123)56-65-31-20-19-21-32-65)106-90(125)75(55-66-40-42-68(43-41-66)140-141(133,134)135)108-92(127)77(58-86(119)120)105-84(116)63-139-54-52-137-50-48-99-83(115)62-138-53-51-136-49-47-98-80(112)45-44-74(95(130)131)103-81(113)38-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-85(117)118/h19-21,24-27,30-33,35-36,40-43,60,72-79,101H,5-18,22-23,28-29,34,37-39,44-59,61-63H2,1-4H3,(H2,97,123)(H,98,112)(H,99,115)(H,102,124)(H,103,113)(H,104,114)(H,105,116)(H,106,125)(H,107,126)(H,108,127)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,100,109,132)(H,133,134,135)/t72-,73-,74-,75-,76-,77-,78-,79-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.479	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))	BDBM50517356 (CHEMBL4557012) 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](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C96H139N15O29S/c1-5-6-34-72(89(124)102-61-82(114)104-76(57-67-60-101-71-36-27-25-33-69(67)71)91(126)107-73(37-28-29-46-100-96(132)109-70-35-26-24-30-64(70)2)93(128)111(4)79(59-87(121)122)94(129)110(3)78(88(97)123)56-65-31-20-19-21-32-65)106-90(125)75(55-66-40-42-68(43-41-66)140-141(133,134)135)108-92(127)77(58-86(119)120)105-84(116)63-139-54-52-137-50-48-99-83(115)62-138-53-51-136-49-47-98-80(112)45-44-74(95(130)131)103-81(113)38-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-85(117)118/h19-21,24-27,30-33,35-36,40-43,60,72-79,101H,5-18,22-23,28-29,34,37-39,44-59,61-63H2,1-4H3,(H2,97,123)(H,98,112)(H,99,115)(H,102,124)(H,103,113)(H,104,114)(H,105,116)(H,106,125)(H,107,126)(H,108,127)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,100,109,132)(H,133,134,135)/t72-,73-,74-,75-,76-,77-,78-,79-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+4	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
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50517356 (CHEMBL4557012) 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](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C96H139N15O29S/c1-5-6-34-72(89(124)102-61-82(114)104-76(57-67-60-101-71-36-27-25-33-69(67)71)91(126)107-73(37-28-29-46-100-96(132)109-70-35-26-24-30-64(70)2)93(128)111(4)79(59-87(121)122)94(129)110(3)78(88(97)123)56-65-31-20-19-21-32-65)106-90(125)75(55-66-40-42-68(43-41-66)140-141(133,134)135)108-92(127)77(58-86(119)120)105-84(116)63-139-54-52-137-50-48-99-83(115)62-138-53-51-136-49-47-98-80(112)45-44-74(95(130)131)103-81(113)38-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-85(117)118/h19-21,24-27,30-33,35-36,40-43,60,72-79,101H,5-18,22-23,28-29,34,37-39,44-59,61-63H2,1-4H3,(H2,97,123)(H,98,112)(H,99,115)(H,102,124)(H,103,113)(H,104,114)(H,105,116)(H,106,125)(H,107,126)(H,108,127)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,100,109,132)(H,133,134,135)/t72-,73-,74-,75-,76-,77-,78-,79-/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	0.115	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))	BDBM50517356 (CHEMBL4557012) 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](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C96H139N15O29S/c1-5-6-34-72(89(124)102-61-82(114)104-76(57-67-60-101-71-36-27-25-33-69(67)71)91(126)107-73(37-28-29-46-100-96(132)109-70-35-26-24-30-64(70)2)93(128)111(4)79(59-87(121)122)94(129)110(3)78(88(97)123)56-65-31-20-19-21-32-65)106-90(125)75(55-66-40-42-68(43-41-66)140-141(133,134)135)108-92(127)77(58-86(119)120)105-84(116)63-139-54-52-137-50-48-99-83(115)62-138-53-51-136-49-47-98-80(112)45-44-74(95(130)131)103-81(113)38-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-85(117)118/h19-21,24-27,30-33,35-36,40-43,60,72-79,101H,5-18,22-23,28-29,34,37-39,44-59,61-63H2,1-4H3,(H2,97,123)(H,98,112)(H,99,115)(H,102,124)(H,103,113)(H,104,114)(H,105,116)(H,106,125)(H,107,126)(H,108,127)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,100,109,132)(H,133,134,135)/t72-,73-,74-,75-,76-,77-,78-,79-/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	<1.00E+3	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