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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'rouzer' and Initial = 'c'   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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1.50E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Binding affinity to wild type human COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50491628
PNG
(CHEMBL2386352)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(c(CC(O)=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
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1.30E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Binding affinity to wild type human COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 27n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of wild type ovine COX1 expressed in ram seminal vesicles using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC fol...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 127n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC followed by...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50491628
PNG
(CHEMBL2386352)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(c(CC(O)=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
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n/an/a 150n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human HNSCC1483 cells using [1-14C]-arachidonic acid as substrate assessed as inhibition of substrate oxygenation preincubated ...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 180n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of wild type human COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC followed by...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50491628
PNG
(CHEMBL2386352)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(c(CC(O)=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
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n/an/a 267n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC followed by...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50491628
PNG
(CHEMBL2386352)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(c(CC(O)=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
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n/an/a 388n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of wild type human COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC followed by...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50491628
PNG
(CHEMBL2386352)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(c(CC(O)=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C19H13ClF3NO4/c1-28-12-6-7-15-13(8-12)14(9-16(25)26)17(19(21,22)23)24(15)18(27)10-2-4-11(20)5-3-10/h2-8H,9H2,1H3,(H,25,26)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of wild type ovine COX1 expressed in ram seminal vesicles using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC fol...


ACS Med Chem Lett 4: 486-490 (2013)


Article DOI: 10.1021/ml400066a
BindingDB Entry DOI: 10.7270/Q28D005G
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B 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 |w:40.43|
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)


BindingDB Entry DOI: 10.7270/Q2TM7BRX
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(RAT)
BDBM50037873
PNG
(CBS-2 | CHEMBL341130)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)CCC(=O)N(Cc1ccccc1)N=NCCCl |w:35.38|
Show InChI InChI=1S/C27H31ClN6O5/c28-13-15-31-33-34(18-19-6-2-1-3-7-19)26(37)11-10-24(35)29-14-12-25(36)32-23(27(38)39)16-20-17-30-22-9-5-4-8-21(20)22/h1-9,17,23,30H,10-16,18H2,(H,29,35)(H,32,36)(H,38,39)
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n/an/an/an/a 2.00E+5n/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 in AR42J cells


J Med Chem 37: 3812-8 (1994)


BindingDB Entry DOI: 10.7270/Q2TM7BRX
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50026690
PNG
(2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylami...)
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](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



NCI-Frederick Cancer Research and Development Center

Curated by ChEMBL


Assay Description
Tested in vitro for gastrin binding to gastrin receptors from guinea pig gastric glands


J Med Chem 37: 3812-8 (1994)


BindingDB Entry DOI: 10.7270/Q2TM7BRX
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(RAT)
BDBM50026690
PNG
(2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylami...)
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](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
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n/an/an/a 1.40n/an/an/an/an/a



NCI-Frederick Cancer Research and Development Center

Curated by ChEMBL


Assay Description
Tested in vitro by the gastrin binding assay for the competitive binding with iodinated gastrin for the gastrin receptors in AR42J cells


J Med Chem 37: 3812-8 (1994)


BindingDB Entry DOI: 10.7270/Q2TM7BRX
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B 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 |w:35.38|
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)


BindingDB Entry DOI: 10.7270/Q2TM7BRX
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(RAT)
BDBM50026690
PNG
(2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylami...)
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](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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PubMed
n/an/an/an/a 1.00E+3n/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 in AR42J cells


J Med Chem 37: 3812-8 (1994)


BindingDB Entry DOI: 10.7270/Q2TM7BRX
More data for this
Ligand-Target Pair