BDBM50517378 CHEMBL4440303

SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=LQEROZJFLGEKCE-DEROCRMFSA-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 = 50517378   

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))	BDBM50517378 (CHEMBL4440303) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C101H156N16O31S/c1-5-7-33-76(95(132)108-64-86(120)111-80(60-72-63-107-74-35-27-26-32-73(72)74)97(134)114-77(34-8-6-2)99(136)117(4)83(62-92(128)129)100(137)116(3)82(93(103)130)59-69-30-22-21-23-31-69)113-96(133)79(58-70-39-41-71(42-40-70)68-149(140,141)142)115-98(135)81(61-91(126)127)112-89(123)67-148-57-54-145-51-48-106-94(131)75(36-28-29-45-102)109-88(122)66-147-56-53-144-50-47-105-87(121)65-146-55-52-143-49-46-104-84(118)44-43-78(101(138)139)110-85(119)37-24-19-17-15-13-11-9-10-12-14-16-18-20-25-38-90(124)125/h21-23,26-27,30-32,35,39-42,63,75-83,107H,5-20,24-25,28-29,33-34,36-38,43-62,64-68,102H2,1-4H3,(H2,103,130)(H,104,118)(H,105,121)(H,106,131)(H,108,132)(H,109,122)(H,110,119)(H,111,120)(H,112,123)(H,113,133)(H,114,134)(H,115,135)(H,124,125)(H,126,127)(H,128,129)(H,138,139)(H,140,141,142)/t75-,76-,77-,78-,79-,80-,81-,82-,83+/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
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50517378 (CHEMBL4440303) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C101H156N16O31S/c1-5-7-33-76(95(132)108-64-86(120)111-80(60-72-63-107-74-35-27-26-32-73(72)74)97(134)114-77(34-8-6-2)99(136)117(4)83(62-92(128)129)100(137)116(3)82(93(103)130)59-69-30-22-21-23-31-69)113-96(133)79(58-70-39-41-71(42-40-70)68-149(140,141)142)115-98(135)81(61-91(126)127)112-89(123)67-148-57-54-145-51-48-106-94(131)75(36-28-29-45-102)109-88(122)66-147-56-53-144-50-47-105-87(121)65-146-55-52-143-49-46-104-84(118)44-43-78(101(138)139)110-85(119)37-24-19-17-15-13-11-9-10-12-14-16-18-20-25-38-90(124)125/h21-23,26-27,30-32,35,39-42,63,75-83,107H,5-20,24-25,28-29,33-34,36-38,43-62,64-68,102H2,1-4H3,(H2,103,130)(H,104,118)(H,105,121)(H,106,131)(H,108,132)(H,109,122)(H,110,119)(H,111,120)(H,112,123)(H,113,133)(H,114,134)(H,115,135)(H,124,125)(H,126,127)(H,128,129)(H,138,139)(H,140,141,142)/t75-,76-,77-,78-,79-,80-,81-,82-,83+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	129	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))	BDBM50517378 (CHEMBL4440303) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C101H156N16O31S/c1-5-7-33-76(95(132)108-64-86(120)111-80(60-72-63-107-74-35-27-26-32-73(72)74)97(134)114-77(34-8-6-2)99(136)117(4)83(62-92(128)129)100(137)116(3)82(93(103)130)59-69-30-22-21-23-31-69)113-96(133)79(58-70-39-41-71(42-40-70)68-149(140,141)142)115-98(135)81(61-91(126)127)112-89(123)67-148-57-54-145-51-48-106-94(131)75(36-28-29-45-102)109-88(122)66-147-56-53-144-50-47-105-87(121)65-146-55-52-143-49-46-104-84(118)44-43-78(101(138)139)110-85(119)37-24-19-17-15-13-11-9-10-12-14-16-18-20-25-38-90(124)125/h21-23,26-27,30-32,35,39-42,63,75-83,107H,5-20,24-25,28-29,33-34,36-38,43-62,64-68,102H2,1-4H3,(H2,103,130)(H,104,118)(H,105,121)(H,106,131)(H,108,132)(H,109,122)(H,110,119)(H,111,120)(H,112,123)(H,113,133)(H,114,134)(H,115,135)(H,124,125)(H,126,127)(H,128,129)(H,138,139)(H,140,141,142)/t75-,76-,77-,78-,79-,80-,81-,82-,83+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0631	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))	BDBM50517378 (CHEMBL4440303) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C101H156N16O31S/c1-5-7-33-76(95(132)108-64-86(120)111-80(60-72-63-107-74-35-27-26-32-73(72)74)97(134)114-77(34-8-6-2)99(136)117(4)83(62-92(128)129)100(137)116(3)82(93(103)130)59-69-30-22-21-23-31-69)113-96(133)79(58-70-39-41-71(42-40-70)68-149(140,141)142)115-98(135)81(61-91(126)127)112-89(123)67-148-57-54-145-51-48-106-94(131)75(36-28-29-45-102)109-88(122)66-147-56-53-144-50-47-105-87(121)65-146-55-52-143-49-46-104-84(118)44-43-78(101(138)139)110-85(119)37-24-19-17-15-13-11-9-10-12-14-16-18-20-25-38-90(124)125/h21-23,26-27,30-32,35,39-42,63,75-83,107H,5-20,24-25,28-29,33-34,36-38,43-62,64-68,102H2,1-4H3,(H2,103,130)(H,104,118)(H,105,121)(H,106,131)(H,108,132)(H,109,122)(H,110,119)(H,111,120)(H,112,123)(H,113,133)(H,114,134)(H,115,135)(H,124,125)(H,126,127)(H,128,129)(H,138,139)(H,140,141,142)/t75-,76-,77-,78-,79-,80-,81-,82-,83+/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	0.214	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