BDBM50024321 3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid::AY-6608::CHEMBL1328::ICI-50123::PENTAGASTRIN::Peptavlon

SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key InChIKey=NEYNJQRKHLUJRU-DZUOILHNSA-N

Data  4 KI  10 IC50  2 EC50

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50024321   

TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataKi:  15nMAssay Description:Inhibition of binding of [125I]-PD 142308 to CCK-B receptor was determinedMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataKi:  22nMAssay Description:The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Cholecystokinin type B receptor in guinea pig cortex.More data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataKi:  52nMAssay Description:Inhibition of binding of [125I]-PD 142251 to CCK-B receptor was determinedMore data for this Ligand-Target Pair
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataKi:  6.00E+8nMAssay Description:Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral cortexMore data for this Ligand-Target Pair
TargetCholecystokinin receptor type A(RAT)
Rotta Research Laboratorium

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 1.75E+3nMAssay Description:Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic aciniMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(RAT)
Medical University of Innsbruck

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataEC50:  0.430nMAssay Description:Agonist activity at rat CCK2R expressed in rat AR42J cells assessed as intracellular calcium mobilization measured after 24 hrs by Fluo-4AM dye based...More data for this Ligand-Target Pair
TargetCholecystokinin receptor type A(RAT)
Rotta Research Laboratorium

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 600nMAssay Description:Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreasMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(MOUSE)
Parke-Davis Research Unit

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 0.800nMAssay Description:Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptorMore data for this Ligand-Target Pair
TargetCholecystokinin receptor type A(RAT)
Rotta Research Laboratorium

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 600nMAssay Description:Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptorMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 1nMAssay Description:Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed in human A431 cells measured after 1 hr by gamma counter analysisMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataEC50:  2.80nMAssay Description:Agonist activity at human CCK2R expressed in human A431 cells assessed as intracellular calcium mobilization measured after 24 hrs by Fluo-4AM dye ba...More data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(RAT)
Medical University of Innsbruck

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 6.80nMAssay Description:Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortexMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 6.00E+3nMAssay Description:Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to cholecystokinin type B receptor in rabbit gastric glandMore data for this Ligand-Target Pair
TargetCholecystokinin receptor type A(RAT)
Rotta Research Laboratorium

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 600nMAssay Description:Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.More data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(MOUSE)
Parke-Davis Research Unit

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 0.800nMAssay Description:Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortexMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(MOUSE)
Parke-Davis Research Unit

Curated by ChEMBL
LigandPNGBDBM50024321(3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
Affinity DataIC50: 0.800nMAssay Description:Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortexMore data for this Ligand-Target Pair