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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 4874   
Target/Host
(Institution)
LigandTarget/Host
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 B


(GUINEA PIG)
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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0.430n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CCKBR


(GUINEA PIG)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82403
PNG
(CAS_108186 | CI-988 | NSC_108186)
Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)c1ccccc1
Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
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0.460n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82404
PNG
(Glycinamide,N-[[[3-(2-sulfoethyl)phenyl]amino]carb...)
Show SMILES COc1cccc(c1)N(C(=O)CNC(=O)c1cccc(CCS(O)(=O)=O)c1)C(=O)N(C)c1ccccc1
Show InChI InChI=1S/C26H27N3O7S/c1-28(21-10-4-3-5-11-21)26(32)29(22-12-7-13-23(17-22)36-2)24(30)18-27-25(31)20-9-6-8-19(16-20)14-15-37(33,34)35/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,31)(H,33,34,35)
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0.480n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82404
PNG
(Glycinamide,N-[[[3-(2-sulfoethyl)phenyl]amino]carb...)
Show SMILES COc1cccc(c1)N(C(=O)CNC(=O)c1cccc(CCS(O)(=O)=O)c1)C(=O)N(C)c1ccccc1
Show InChI InChI=1S/C26H27N3O7S/c1-28(21-10-4-3-5-11-21)26(32)29(22-12-7-13-23(17-22)36-2)24(30)18-27-25(31)20-9-6-8-19(16-20)14-15-37(33,34)35/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,31)(H,33,34,35)
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0.800n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
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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1.10n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82403
PNG
(CAS_108186 | CI-988 | NSC_108186)
Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)c1ccccc1
Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
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2n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82241
PNG
(CAS_5534-95-2 | NSC_444007 | Pentagastrin)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)
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3.30n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM50061220
PNG
(1-((S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benz...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1
Show InChI InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82235
PNG
(Gastrin I | Gastrin-17 | Gastrin-I-(1-17))
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C94H128N22O31S2/c1-48(79(133)113-65(43-50-19-21-52(117)22-20-50)80(134)100-47-71(119)103-66(44-51-46-99-54-15-8-7-14-53(51)54)89(143)109-61(35-40-148-2)88(142)114-67(45-77(130)131)90(144)112-64(78(95)132)42-49-12-5-4-6-13-49)101-81(135)56(24-30-72(120)121)104-83(137)57(25-31-73(122)123)105-84(138)58(26-32-74(124)125)106-85(139)59(27-33-75(126)127)107-86(140)60(28-34-76(128)129)108-87(141)62(36-41-149-3)110-91(145)68-17-10-38-115(68)93(147)69-18-11-39-116(69)92(146)63(16-9-37-98-94(96)97)111-82(136)55-23-29-70(118)102-55/h4-8,12-15,19-22,46,48,55-69,99,117H,9-11,16-18,23-45,47H2,1-3H3,(H2,95,132)(H,100,134)(H,101,135)(H,102,118)(H,103,119)(H,104,137)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H,109,143)(H,110,145)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,98)/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82235
PNG
(Gastrin I | Gastrin-17 | Gastrin-I-(1-17))
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C94H128N22O31S2/c1-48(79(133)113-65(43-50-19-21-52(117)22-20-50)80(134)100-47-71(119)103-66(44-51-46-99-54-15-8-7-14-53(51)54)89(143)109-61(35-40-148-2)88(142)114-67(45-77(130)131)90(144)112-64(78(95)132)42-49-12-5-4-6-13-49)101-81(135)56(24-30-72(120)121)104-83(137)57(25-31-73(122)123)105-84(138)58(26-32-74(124)125)106-85(139)59(27-33-75(126)127)107-86(140)60(28-34-76(128)129)108-87(141)62(36-41-149-3)110-91(145)68-17-10-38-115(68)93(147)69-18-11-39-116(69)92(146)63(16-9-37-98-94(96)97)111-82(136)55-23-29-70(118)102-55/h4-8,12-15,19-22,46,48,55-69,99,117H,9-11,16-18,23-45,47H2,1-3H3,(H2,95,132)(H,100,134)(H,101,135)(H,102,118)(H,103,119)(H,104,137)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H,109,143)(H,110,145)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,98)/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM82241
PNG
(CAS_5534-95-2 | NSC_444007 | Pentagastrin)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)
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6n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM50061220
PNG
(1-((S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benz...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1
Show InChI InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m1/s1
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7.20n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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87n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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141n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CCKBR


(GUINEA PIG)
BDBM82235
PNG
(Gastrin I | Gastrin-17 | Gastrin-I-(1-17))
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C94H128N22O31S2/c1-48(79(133)113-65(43-50-19-21-52(117)22-20-50)80(134)100-47-71(119)103-66(44-51-46-99-54-15-8-7-14-53(51)54)89(143)109-61(35-40-148-2)88(142)114-67(45-77(130)131)90(144)112-64(78(95)132)42-49-12-5-4-6-13-49)101-81(135)56(24-30-72(120)121)104-83(137)57(25-31-73(122)123)105-84(138)58(26-32-74(124)125)106-85(139)59(27-33-75(126)127)107-86(140)60(28-34-76(128)129)108-87(141)62(36-41-149-3)110-91(145)68-17-10-38-115(68)93(147)69-18-11-39-116(69)92(146)63(16-9-37-98-94(96)97)111-82(136)55-23-29-70(118)102-55/h4-8,12-15,19-22,46,48,55-69,99,117H,9-11,16-18,23-45,47H2,1-3H3,(H2,95,132)(H,100,134)(H,101,135)(H,102,118)(H,103,119)(H,104,137)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H,109,143)(H,110,145)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,98)/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
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883n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

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Ligand-Target Pair
CCKBR


(GUINEA PIG)
BDBM82403
PNG
(CAS_108186 | CI-988 | NSC_108186)
Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)c1ccccc1
Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
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1.44E+3n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
CCKBR


(GUINEA PIG)
BDBM82404
PNG
(Glycinamide,N-[[[3-(2-sulfoethyl)phenyl]amino]carb...)
Show SMILES COc1cccc(c1)N(C(=O)CNC(=O)c1cccc(CCS(O)(=O)=O)c1)C(=O)N(C)c1ccccc1
Show InChI InChI=1S/C26H27N3O7S/c1-28(21-10-4-3-5-11-21)26(32)29(22-12-7-13-23(17-22)36-2)24(30)18-27-25(31)20-9-6-8-19(16-20)14-15-37(33,34)35/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,31)(H,33,34,35)
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1.63E+3n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

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More data for this
Ligand-Target Pair
Cholecystokinin B


(GUINEA PIG)
BDBM50008673
PNG
(2-(4-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propio...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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


(GUINEA PIG)
BDBM50008673
PNG
(2-(4-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propio...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair