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Compile Data Set for Download or QSAR

Found 42 hits of ec50 data for polymerid = 2126   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/an/an/a 0.0930n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK-8 from CCK2 receptor in human FGS7 Jurkat cells


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50154437
PNG
(CHEMBL414345 | Cholecystokinin-9)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C55H74N14O17S3/c1-87-21-18-37(64-51(79)40(24-31-14-16-33(17-15-31)86-89(83,84)85)68-54(82)42(26-45(71)72)67-48(76)35(56)12-8-20-60-55(58)59)49(77)62-29-44(70)63-41(25-32-28-61-36-13-7-6-11-34(32)36)52(80)65-38(19-22-88-2)50(78)69-43(27-46(73)74)53(81)66-39(47(57)75)23-30-9-4-3-5-10-30/h3-7,9-11,13-17,28,35,37-43,61H,8,12,18-27,29,56H2,1-2H3,(H2,57,75)(H,62,77)(H,63,70)(H,64,79)(H,65,80)(H,66,81)(H,67,76)(H,68,82)(H,69,78)(H,71,72)(H,73,74)(H4,58,59,60)(H,83,84,85)/t35-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/an/an/a 1.5n/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/an/an/a 2.66n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Activity at CCK2R-MOPR (unknown origin) coexpressed in CHO cells cotransfected with delta6-Galphaqi4-myr assessed as intracellular calcium release by...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21140
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42+,43-/m0/s1
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1.10 -52.0n/an/a 2.80n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21132
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
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1.60 -51.0n/an/a 4.60n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004436
PNG
(3-Acetylamino-N-[1-[1-({[1-{1-[1-(1-carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(49(72)63-44(28-47(69)70)53(76)61-40(48(55)71)24-32-14-10-9-11-15-32)59-51(74)42(26-34-29-56-37-19-13-12-16-36(34)37)58-45(66)30-64(4)54(77)39(18-8-6-2)60-50(73)41(62-52(75)43(27-46(67)68)57-31(3)65)25-33-20-22-35(23-21-33)81-82(78,79)80/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,65)(H,58,66)(H,59,74)(H,60,73)(H,61,76)(H,62,75)(H,63,72)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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1.5 -51.2n/an/a 6.60n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21138
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-13-33(42(61)53-36(22-38(56)57)44(63)52-34(39(46)58)20-26-10-6-5-7-11-26)51-43(62)35(21-28-23-47-32-14-9-8-12-30(28)32)50-37(55)24-48-40(59)25(2)49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-12,14-18,23,25,31,33-36,47,54H,3-4,13,19-22,24,45H2,1-2H3,(H2,46,58)(H,48,59)(H,49,60)(H,50,55)(H,51,62)(H,52,63)(H,53,61)(H,56,57)/t25-,31+,33+,34+,35+,36+/m1/s1
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150 -39.6n/an/a 8n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004437
PNG
(3-Acetylamino-N-[1-[1-({[1-(1-{[1-(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=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@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(60-50(73)41(63-52(75)43(27-46(67)68)58-31(3)65)25-33-20-22-35(23-21-33)81-82(78,79)80)49(72)57-30-45(66)59-42(26-34-29-56-37-19-13-12-16-36(34)37)51(74)61-39(18-8-6-2)54(77)64(4)44(28-47(69)70)53(76)62-40(48(55)71)24-32-14-10-9-11-15-32/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,66)(H,60,73)(H,61,74)(H,62,76)(H,63,75)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/an/an/a 9n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004439
PNG
(3-Acetylamino-N-[1-[1-({[1-{1-[1-(1-carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)N(C)C(=O)[C@H](CC(O)=O)NC(C)=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](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(61-53(76)44(25-33-20-22-35(23-21-33)81-82(78,79)80)64(4)54(77)43(28-47(69)70)58-31(3)65)49(72)57-30-45(66)59-41(26-34-29-56-37-19-13-12-16-36(34)37)51(74)60-39(18-8-6-2)50(73)63-42(27-46(67)68)52(75)62-40(48(55)71)24-32-14-10-9-11-15-32/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,66)(H,60,74)(H,61,76)(H,62,75)(H,63,73)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004440
PNG
(3-Acetylamino-N-[1-[1-({[1-{1-[1-(1-carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=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](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H68N10O17S/c1-4-6-16-37(59-50(73)40(62-52(75)42(26-45(66)67)57-30(3)64)24-32-19-21-34(22-20-32)80-81(77,78)79)48(71)56-29-44(65)58-41(25-33-28-55-36-18-12-11-15-35(33)36)51(74)60-38(17-7-5-2)49(72)63-43(27-46(68)69)53(76)61-39(47(54)70)23-31-13-9-8-10-14-31/h8-15,18-22,28,37-43,55H,4-7,16-17,23-27,29H2,1-3H3,(H2,54,70)(H,56,71)(H,57,64)(H,58,65)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,72)(H,66,67)(H,68,69)(H,77,78,79)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/an/an/a 13.5n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21131
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42-,43-/m0/s1
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Article
PubMed
15 -45.4n/an/a 16n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21133
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39-,40-/m0/s1
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3.80 -48.9n/an/a 19n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004438
PNG
(3-Acetylamino-N-[1-[1-({[1-(1-{1-[(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=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)[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(60-51(74)40(62-53(76)42(27-46(67)68)58-31(3)65)24-33-20-22-35(23-21-33)81-82(78,79)80)49(72)57-30-45(66)59-41(26-34-29-56-37-19-13-12-16-36(34)37)52(75)61-39(18-8-6-2)50(73)63-43(28-47(69)70)54(77)64(4)44(48(55)71)25-32-14-10-9-11-15-32/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,66)(H,60,74)(H,61,75)(H,62,76)(H,63,73)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/an/a 1.30 27n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50202113
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C49H61N9O17S3/c1-76-18-16-34(54-46(67)36(56-43(64)32(50)23-41(60)61)20-28-12-14-30(15-13-28)75-78(72,73)74)44(65)52-26-40(59)53-37(22-29-25-51-33-11-7-6-10-31(29)33)47(68)55-35(17-19-77-2)45(66)57-38(24-42(62)63)48(69)58-39(49(70)71)21-27-8-4-3-5-9-27/h3-15,25,32,34-39,51H,16-24,26,50H2,1-2H3,(H,52,65)(H,53,59)(H,54,67)(H,55,68)(H,56,64)(H,57,66)(H,58,69)(H,60,61)(H,62,63)(H,70,71)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/an/an/a 27n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at human CCK2 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50202113
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C49H61N9O17S3/c1-76-18-16-34(54-46(67)36(56-43(64)32(50)23-41(60)61)20-28-12-14-30(15-13-28)75-78(72,73)74)44(65)52-26-40(59)53-37(22-29-25-51-33-11-7-6-10-31(29)33)47(68)55-35(17-19-77-2)45(66)57-38(24-42(62)63)48(69)58-39(49(70)71)21-27-8-4-3-5-9-27/h3-15,25,32,34-39,51H,16-24,26,50H2,1-2H3,(H,52,65)(H,53,59)(H,54,67)(H,55,68)(H,56,64)(H,57,66)(H,58,69)(H,60,61)(H,62,63)(H,70,71)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/an/an/a 27n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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4.80 -48.3n/an/a 32n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21134
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2R)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39+/m0/s1
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2.70 -49.7n/an/a 36n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004434
PNG
(3-Acetylamino-N-[1-(1-{2-[1-{1-[1-(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H72N10O17S/c1-4-6-17-39(50(73)64-45(30-48(70)71)54(77)62-41(49(57)72)26-33-14-9-8-10-15-33)60-52(75)43(28-35-31-58-38-19-12-11-16-37(35)38)65-55(78)46-20-13-25-66(46)56(79)40(18-7-5-2)61-51(74)42(63-53(76)44(29-47(68)69)59-32(3)67)27-34-21-23-36(24-22-34)83-84(80,81)82/h8-12,14-16,19,21-24,31,39-46,58H,4-7,13,17-18,20,25-30H2,1-3H3,(H2,57,72)(H,59,67)(H,60,75)(H,61,74)(H,62,77)(H,63,76)(H,64,73)(H,65,78)(H,68,69)(H,70,71)(H,80,81,82)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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n/an/an/an/a 54n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 59n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Agonist activity at human CCK2R H7.39L mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50037874
PNG
(CBS-5 | CHEMBL124944)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)CCC(=O)N(Cc1ccccc1)N=NCCCl)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H55ClN10O9S/c1-28(50-38(57)17-18-39(58)56(55-49-21-20-46)27-30-13-7-4-8-14-30)42(62)53-36(24-31-26-48-33-16-10-9-15-32(31)33)44(64)51-34(19-22-66-2)43(63)54-37(25-40(59)60)45(65)52-35(41(47)61)23-29-11-5-3-6-12-29/h3-16,26,28,34-37,48H,17-25,27H2,1-2H3,(H2,47,61)(H,50,57)(H,51,64)(H,52,65)(H,53,62)(H,54,63)(H,59,60)
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n/an/an/an/a 80n/an/an/an/a



NCI-Frederick Cancer Research and Development Center

Curated by ChEMBL


Assay Description
Tested for the 50% inhibition level against [125I]- gastrin binding to guinea pig gastric glands


J Med Chem 37: 3812-8 (1994)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50154426
PNG
((S)-2-((4R,5R)-2-Benzyl-4-methyl-1,3-dioxo-octahyd...)
Show SMILES C[C@@H]1C2[C@@H](CCCN2C(=O)N(Cc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C37H44N4O4/c1-22-33-31(12-7-13-40(33)37(44)41(35(22)42)21-23-8-3-2-4-9-23)39-32(19-28-20-38-30-11-6-5-10-29(28)30)36(43)45-34-26-15-24-14-25(17-26)18-27(34)16-24/h2-6,8-11,20,22,24-27,31-34,38-39H,7,12-19,21H2,1H3/t22-,24?,25?,26?,27?,31-,32+,33?,34?/m1/s1
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n/an/an/an/a 98n/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21137
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C50H59N9O10/c1-2-3-17-38(48(67)59-42(27-44(62)63)50(69)57-39(45(52)64)24-30-12-6-4-7-13-30)56-49(68)41(26-33-28-53-37-18-11-10-16-35(33)37)55-43(61)29-54-47(66)40(25-31-14-8-5-9-15-31)58-46(65)36(51)23-32-19-21-34(60)22-20-32/h4-16,18-22,28,36,38-42,53,60H,2-3,17,23-27,29,51H2,1H3,(H2,52,64)(H,54,66)(H,55,61)(H,56,68)(H,57,69)(H,58,65)(H,59,67)(H,62,63)/t36-,38-,39-,40+,41-,42-/m0/s1
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26 -44.0n/an/a 110n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50265491
PNG
(1-{1-Diglycoldiamide-2-[m-(R(+)-1)ureaphenoxy]etha...)
Show SMILES CN1CC[C@]23[C@H]4Oc5cc(O)cc(C[C@@H]1[C@]2(O)CC[C@@H]4NC(=O)COCC(=O)NCCNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c4ccccc4)c4ccccc4N(C)C2=O)c1)c35
Show InChI InChI=1S/C52H59N9O12/c1-60-21-17-51-45-32-23-34(62)26-39(45)73-47(51)37(15-16-52(51,69)40(60)24-32)57-44(66)30-71-28-42(64)54-19-18-53-41(63)27-70-29-43(65)55-20-22-72-35-12-8-11-33(25-35)56-50(68)59-48-49(67)61(2)38-14-7-6-13-36(38)46(58-48)31-9-4-3-5-10-31/h3-14,23,25-26,37,40,47-48,62,69H,15-22,24,27-30H2,1-2H3,(H,53,63)(H,54,64)(H,55,65)(H,57,66)(H2,56,59,68)/t37-,40+,47-,48-,51-,52+/m0/s1
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n/an/an/an/a 119n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Activity at CCK2R-MOPR (unknown origin) coexpressed in CHO cells cotransfected with delta6-Galphaqi4-myr assessed as intracellular calcium release by...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50037875
PNG
(CBS-4 | CHEMBL341330)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)N(Cc1ccccc1)N=NCCCl)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H50ClN9O8S/c1-61-21-18-32(40(58)50-35(24-38(55)56)42(60)49-33(39(44)57)22-27-10-4-2-5-11-27)48-41(59)34(23-29-25-45-31-15-9-8-14-30(29)31)47-36(53)16-17-37(54)52(51-46-20-19-43)26-28-12-6-3-7-13-28/h2-15,25,32-35,45H,16-24,26H2,1H3,(H2,44,57)(H,47,53)(H,48,59)(H,49,60)(H,50,58)(H,55,56)
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n/an/an/an/a 130n/an/an/an/a



NCI-Frederick Cancer Research and Development Center

Curated by ChEMBL


Assay Description
Tested for the 50% inhibition level against [125I]- gastrin binding to guinea pig gastric glands


J Med Chem 37: 3812-8 (1994)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004433
PNG
(3-Acetylamino-N-[1-[1-({[1-({1-[1-(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(60-50(73)40(62-51(74)41(27-46(67)68)58-31(3)65)25-33-20-22-35(23-21-33)81-82(78,79)80)49(72)57-30-45(66)59-43(26-34-29-56-37-18-13-12-16-36(34)37)54(77)64(4)44(19-8-6-2)53(76)63-42(28-47(69)70)52(75)61-39(48(55)71)24-32-14-10-9-11-15-32/h9-16,18,20-23,29,38-44,56H,5-8,17,19,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,66)(H,60,73)(H,61,75)(H,62,74)(H,63,76)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/an/an/a 140n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004435
PNG
(3-Acetylamino-N-[1-{1-[({[1-{1-[1-(1-carbamoyl-2-p...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H70N10O17S/c1-5-7-17-38(59-51(74)41(62-52(75)42(27-46(67)68)58-31(3)65)25-33-20-22-35(23-21-33)81-82(78,79)80)49(72)57-30-45(66)64(4)44(26-34-29-56-37-19-13-12-16-36(34)37)54(77)60-39(18-8-6-2)50(73)63-43(28-47(69)70)53(76)61-40(48(55)71)24-32-14-10-9-11-15-32/h9-16,19-23,29,38-44,56H,5-8,17-18,24-28,30H2,1-4H3,(H2,55,71)(H,57,72)(H,58,65)(H,59,74)(H,60,77)(H,61,76)(H,62,75)(H,63,73)(H,67,68)(H,69,70)(H,78,79,80)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/an/an/a 265n/an/an/an/a



Hadassah-University Hospital

Curated by ChEMBL


Assay Description
In vitro smooth muscle contraction activity in guinea pig stomach consisting of CCK/gastrin receptor subtype


J Med Chem 35: 2806-11 (1992)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 282n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Agonist activity at human CCK2R V6.51I, Y6.52F mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21144
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-13-33(42(61)53-36(22-38(56)57)44(63)52-34(39(46)58)20-26-10-6-5-7-11-26)51-43(62)35(21-28-23-47-32-14-9-8-12-30(28)32)50-37(55)24-48-40(59)25(2)49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-12,14-18,23,25,31,33-36,47,54H,3-4,13,19-22,24,45H2,1-2H3,(H2,46,58)(H,48,59)(H,49,60)(H,50,55)(H,51,62)(H,52,63)(H,53,61)(H,56,57)/t25-,31+,33+,34+,35-,36+/m1/s1
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2.70E+3 -32.3n/an/a 330n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50154422
PNG
((S)-2-[(R)-2-(4-Dimethylamino-phenyl)-1,3-dioxo-oc...)
Show SMILES CN(C)c1ccc(cc1)N1C(=O)CC2[C@@H](CCCN2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C37H45N5O4/c1-40(2)27-9-11-28(12-10-27)42-34(43)20-33-31(8-5-13-41(33)37(42)45)39-32(19-26-21-38-30-7-4-3-6-29(26)30)36(44)46-35-24-15-22-14-23(17-24)18-25(35)16-22/h3-4,6-7,9-12,21-25,31-33,35,38-39H,5,8,13-20H2,1-2H3/t22?,23?,24?,25?,31-,32+,33?,35?/m1/s1
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n/an/an/an/a 517n/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50265533
PNG
(2-({[(1S,5R,13R,14S,17S)-9,17-dihydroxy-4-methyl-1...)
Show SMILES CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cc(O)cc5O[C@@H]1[C@]2(CCN3C)c45
Show InChI InChI=1S/C30H43N5O9/c1-31-23(37)14-42-15-24(38)32-8-3-4-9-33-25(39)16-43-17-26(40)34-20-5-6-30(41)22-12-18-11-19(36)13-21-27(18)29(30,28(20)44-21)7-10-35(22)2/h11,13,20,22,28,36,41H,3-10,12,14-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t20-,22+,28-,29-,30+/m0/s1
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n/an/an/an/a 572n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Activity at CCK2R-MOPR (unknown origin) coexpressed in CHO cells cotransfected with delta6-Galphaqi4-myr assessed as intracellular calcium release by...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 977n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Partial agonist activity at wild-type human CCK2R expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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n/an/an/an/a<1.00E+3n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Agonist activity at human CCK2R V3.28T, S3.29T mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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n/an/an/an/a<1.00E+3n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Agonist activity at human CCK2R T2.61N mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50380728
PNG
(CHEMBL2017835)
Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1
Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1
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n/an/an/an/a<1.00E+3n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Agonist activity at human CCK2R H7.39L mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50380728
PNG
(CHEMBL2017835)
Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1
Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1
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n/an/an/an/a<1.00E+3n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Agonist activity at human CCK2R V6.51I, Y6.52F mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50329179
PNG
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)
Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Partial agonist activity at wild-type human CCK2R expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21139
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)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](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H61N9O10/c1-3-5-15-35(53-43(62)33(48)22-29-18-20-31(57)21-19-29)44(63)51-27-40(58)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(65)54-36(16-6-4-2)45(64)56-39(25-41(59)60)47(66)55-37(42(49)61)23-28-12-8-7-9-13-28/h7-14,17-21,26,33,35-39,50,57H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,65)(H,55,66)(H,56,64)(H,59,60)/t33-,35+,36-,37-,38-,39-/m0/s1
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15 -45.4n/an/a 1.90E+3n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


Citation and Details
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50154430
PNG
((S)-2-[(4R,5R)-2-(4-Dimethylamino-phenyl)-4-methyl...)
Show SMILES C[C@@H]1C2[C@@H](CCCN2C(=O)N(C1=O)c1ccc(cc1)N(C)C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C38H47N5O4/c1-22-34-32(9-6-14-42(34)38(46)43(36(22)44)29-12-10-28(11-13-29)41(2)3)40-33(20-27-21-39-31-8-5-4-7-30(27)31)37(45)47-35-25-16-23-15-24(18-25)19-26(35)17-23/h4-5,7-8,10-13,21-26,32-35,39-40H,6,9,14-20H2,1-3H3/t22-,23?,24?,25?,26?,32-,33+,34?,35?/m1/s1
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n/an/an/an/a 2.37E+3n/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor


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Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21146
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
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2.10 -50.4n/an/a>1.00E+4n/an/a7.430



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


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Ligand-Target Pair