BDBM50517355 CHEMBL4471525

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

InChI Key: InChIKey=XYEJNVLBRMQKPD-AOFGEQKQSA-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 = 50517355   

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))	BDBM50517355 (CHEMBL4471525) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(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@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C95H137N15O26/c1-4-5-33-71(88(124)101-60-81(114)103-75(56-66-59-100-70-35-26-24-32-68(66)70)91(127)106-72(36-27-28-45-99-95(132)109-69-34-25-23-29-63(69)2)89(125)108-77(58-86(121)122)93(129)110(3)78(87(96)123)55-64-30-19-18-20-31-64)105-90(126)74(54-65-39-41-67(111)42-40-65)107-92(128)76(57-85(119)120)104-83(116)62-136-53-51-134-49-47-98-82(115)61-135-52-50-133-48-46-97-79(112)44-43-73(94(130)131)102-80(113)37-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-84(117)118/h18-20,23-26,29-32,34-35,39-42,59,71-78,100,111H,4-17,21-22,27-28,33,36-38,43-58,60-62H2,1-3H3,(H2,96,123)(H,97,112)(H,98,115)(H,101,124)(H,102,113)(H,103,114)(H,104,116)(H,105,126)(H,106,127)(H,107,128)(H,108,125)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,99,109,132)/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.339	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))	BDBM50517355 (CHEMBL4471525) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(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@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C95H137N15O26/c1-4-5-33-71(88(124)101-60-81(114)103-75(56-66-59-100-70-35-26-24-32-68(66)70)91(127)106-72(36-27-28-45-99-95(132)109-69-34-25-23-29-63(69)2)89(125)108-77(58-86(121)122)93(129)110(3)78(87(96)123)55-64-30-19-18-20-31-64)105-90(126)74(54-65-39-41-67(111)42-40-65)107-92(128)76(57-85(119)120)104-83(116)62-136-53-51-134-49-47-98-82(115)61-135-52-50-133-48-46-97-79(112)44-43-73(94(130)131)102-80(113)37-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-84(117)118/h18-20,23-26,29-32,34-35,39-42,59,71-78,100,111H,4-17,21-22,27-28,33,36-38,43-58,60-62H2,1-3H3,(H2,96,123)(H,97,112)(H,98,115)(H,101,124)(H,102,113)(H,103,114)(H,104,116)(H,105,126)(H,106,127)(H,107,128)(H,108,125)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,99,109,132)/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5	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))	BDBM50517355 (CHEMBL4471525) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(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@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C95H137N15O26/c1-4-5-33-71(88(124)101-60-81(114)103-75(56-66-59-100-70-35-26-24-32-68(66)70)91(127)106-72(36-27-28-45-99-95(132)109-69-34-25-23-29-63(69)2)89(125)108-77(58-86(121)122)93(129)110(3)78(87(96)123)55-64-30-19-18-20-31-64)105-90(126)74(54-65-39-41-67(111)42-40-65)107-92(128)76(57-85(119)120)104-83(116)62-136-53-51-134-49-47-98-82(115)61-135-52-50-133-48-46-97-79(112)44-43-73(94(130)131)102-80(113)37-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-84(117)118/h18-20,23-26,29-32,34-35,39-42,59,71-78,100,111H,4-17,21-22,27-28,33,36-38,43-58,60-62H2,1-3H3,(H2,96,123)(H,97,112)(H,98,115)(H,101,124)(H,102,113)(H,103,114)(H,104,116)(H,105,126)(H,106,127)(H,107,128)(H,108,125)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,99,109,132)/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.107	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))	BDBM50517355 (CHEMBL4471525) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(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@@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C95H137N15O26/c1-4-5-33-71(88(124)101-60-81(114)103-75(56-66-59-100-70-35-26-24-32-68(66)70)91(127)106-72(36-27-28-45-99-95(132)109-69-34-25-23-29-63(69)2)89(125)108-77(58-86(121)122)93(129)110(3)78(87(96)123)55-64-30-19-18-20-31-64)105-90(126)74(54-65-39-41-67(111)42-40-65)107-92(128)76(57-85(119)120)104-83(116)62-136-53-51-134-49-47-98-82(115)61-135-52-50-133-48-46-97-79(112)44-43-73(94(130)131)102-80(113)37-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-84(117)118/h18-20,23-26,29-32,34-35,39-42,59,71-78,100,111H,4-17,21-22,27-28,33,36-38,43-58,60-62H2,1-3H3,(H2,96,123)(H,97,112)(H,98,115)(H,101,124)(H,102,113)(H,103,114)(H,104,116)(H,105,126)(H,106,127)(H,107,128)(H,108,125)(H,117,118)(H,119,120)(H,121,122)(H,130,131)(H2,99,109,132)/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	759	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