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Found 724 hits with Last Name = 'craig' and Initial = 'r'   
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
Gastrin/cholecystokinin type B receptor


(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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 0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM50002515
PNG
((A-71623)3-[2-[2-tert-Butoxycarbonylamino-3-(1H-in...)
Show SMILES CN(C(Cc1ccccc1)C(N)=O)C(=O)C(CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34?,35?,36?/m0/s1
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 3.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM81870
PNG
(A-70874 | CAS_6439313 | NSC_6439313)
Show SMILES CNC(Cc1ccccc1)C(=O)N(C(=O)C(CC(O)=O)NC(=O)C(N)CCCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C |w:32.32|
Show InChI InChI=1S/C45H55N7O10/c1-45(2,3)62-44(61)51-36(25-30-27-49-34-16-9-8-14-32(30)34)42(59)52(41(58)35(47-4)24-29-12-6-5-7-13-29)43(60)37(26-39(55)56)50-40(57)33(46)15-10-11-23-48-38(54)22-19-28-17-20-31(53)21-18-28/h5-9,12-14,16-22,27,33,35-37,47,49,53H,10-11,15,23-26,46H2,1-4H3,(H,48,54)(H,50,57)(H,51,61)(H,55,56)/b22-19+
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 4.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(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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 8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM50002477
PNG
((S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=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/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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 25n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM81869
PNG
(A-57282)
Show SMILES CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C(=O)C(N)Cc1ccccc1)C(=O)C(CC(O)=O)NC(=O)C(N)CCCCNC(=O)OCc1ccccc1
Show InChI InChI=1S/C43H53N7O10/c1-43(2,3)60-42(58)49-34(23-29-25-47-33-20-11-10-18-30(29)33)39(55)50(38(54)32(45)22-27-14-6-4-7-15-27)40(56)35(24-36(51)52)48-37(53)31(44)19-12-13-21-46-41(57)59-26-28-16-8-5-9-17-28/h4-11,14-18,20,25,31-32,34-35,47H,12-13,19,21-24,26,44-45H2,1-3H3,(H,46,57)(H,48,53)(H,49,58)(H,51,52)
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 510n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM82558
PNG
(CAS_163889 | CHEMBL355370 | I-ABOPX | NSC_163889)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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 700n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM81870
PNG
(A-70874 | CAS_6439313 | NSC_6439313)
Show SMILES CNC(Cc1ccccc1)C(=O)N(C(=O)C(CC(O)=O)NC(=O)C(N)CCCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C |w:32.32|
Show InChI InChI=1S/C45H55N7O10/c1-45(2,3)62-44(61)51-36(25-30-27-49-34-16-9-8-14-32(30)34)42(59)52(41(58)35(47-4)24-29-12-6-5-7-13-29)43(60)37(26-39(55)56)50-40(57)33(46)15-10-11-23-48-38(54)22-19-28-17-20-31(53)21-18-28/h5-9,12-14,16-22,27,33,35-37,47,49,53H,10-11,15,23-26,46H2,1-4H3,(H,48,54)(H,50,57)(H,51,61)(H,55,56)/b22-19+
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 710n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50008405
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)
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 800n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023392
PNG
(CHEMBL349519 | {4-[3-(4-Amino-benzyl)-2,6-dioxo-1-...)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)cc2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H23N5O5/c1-2-11-27-22(31)19-21(28(23(27)32)12-14-3-7-16(24)8-4-14)26-20(25-19)15-5-9-17(10-6-15)33-13-18(29)30/h3-10H,2,11-13,24H2,1H3,(H,25,26)(H,29,30)
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 1.00E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023391
PNG
(CHEMBL162814 | {4-[1-(4-Amino-3-iodo-benzyl)-2,6-d...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(Cc2ccc(N)c(I)c2)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-21-19(22(32)29(23(28)33)11-13-3-8-17(25)16(24)10-13)26-20(27-21)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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 1.80E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM50002477
PNG
((S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=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/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023399
PNG
(CHEMBL162658 | {4-[3-(4-Azido-3-iodo-benzyl)-2,6-d...)
Show SMILES CCCn1c(=O)n(Cc2ccc(N=[N+]=[N-])c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H20IN7O5/c1-2-9-30-22(34)19-21(27-20(26-19)14-4-6-15(7-5-14)36-12-18(32)33)31(23(30)35)11-13-3-8-17(28-29-25)16(24)10-13/h3-8,10H,2,9,11-12H2,1H3,(H,26,27)(H,32,33)
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 2.10E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)		BDBM50002515
PNG
((A-71623)3-[2-[2-tert-Butoxycarbonylamino-3-(1H-in...)
Show SMILES CN(C(Cc1ccccc1)C(N)=O)C(=O)C(CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34?,35?,36?/m0/s1
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 4.50E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 39: 346-51 (1991)


BindingDB Entry DOI: 10.7270/Q2222S8S
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023398
PNG
((4-{3-[2-(4-Amino-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N)c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H24IN5O5/c1-2-10-30-23(33)20-22(29(24(30)34)11-9-14-3-8-18(26)17(25)12-14)28-21(27-20)15-4-6-16(7-5-15)35-13-19(31)32/h3-8,12H,2,9-11,13,26H2,1H3,(H,27,28)(H,31,32)
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 5.30E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023397
PNG
(CHEMBL162558 | {4-[1-(4-Azido-3-iodo-benzyl)-2,6-d...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(Cc2ccc(N=[N+]=[N-])c(I)c2)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H20IN7O5/c1-2-9-30-21-19(26-20(27-21)14-4-6-15(7-5-14)36-12-18(32)33)22(34)31(23(30)35)11-13-3-8-17(28-29-25)16(24)10-13/h3-8,10H,2,9,11-12H2,1H3,(H,26,27)(H,32,33)
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 5.30E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023395
PNG
((4-{3-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H22IN7O5/c1-2-10-32-23(35)20-22(28-21(27-20)15-4-6-16(7-5-15)37-13-19(33)34)31(24(32)36)11-9-14-3-8-18(29-30-26)17(25)12-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H,33,34)
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 5.40E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023401
PNG
((4-{1-[2-(4-Amino-phenyl)-ethyl]-2,6-dioxo-3-propy...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCc2ccc(N)cc2)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H25N5O5/c1-2-12-28-22-20(23(32)29(24(28)33)13-11-15-3-7-17(25)8-4-15)26-21(27-22)16-5-9-18(10-6-16)34-14-19(30)31/h3-10H,2,11-14,25H2,1H3,(H,26,27)(H,30,31)
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 1.15E+4n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023396
PNG
((4-{3-[2-(4-Amino-phenyl)-ethyl]-2,6-dioxo-1-propy...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N)cc2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H25N5O5/c1-2-12-29-23(32)20-22(28(24(29)33)13-11-15-3-7-17(25)8-4-15)27-21(26-20)16-5-9-18(10-6-16)34-14-19(30)31/h3-10H,2,11-14,25H2,1H3,(H,26,27)(H,30,31)
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 1.15E+4n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023394
PNG
((4-{1-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H22IN7O5/c1-2-10-31-22-20(27-21(28-22)15-4-6-16(7-5-15)37-13-19(33)34)23(35)32(24(31)36)11-9-14-3-8-18(29-30-26)17(25)12-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H,33,34)
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 1.23E+4n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023402
PNG
((4-{1-[2-(4-Amino-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCc2ccc(N)c(I)c2)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H24IN5O5/c1-2-10-29-22-20(27-21(28-22)15-4-6-16(7-5-15)35-13-19(31)32)23(33)30(24(29)34)11-9-14-3-8-18(26)17(25)12-14/h3-8,12H,2,9-11,13,26H2,1H3,(H,27,28)(H,31,32)
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 2.00E+4n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023390
PNG
(CHEMBL163574 | {4-[1-(4-Amino-benzyl)-2,6-dioxo-3-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(Cc2ccc(N)cc2)c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H23N5O5/c1-2-11-27-21-19(22(31)28(23(27)32)12-14-3-7-16(24)8-4-14)25-20(26-21)15-5-9-17(10-6-15)33-13-18(29)30/h3-10H,2,11-13,24H2,1H3,(H,25,26)(H,29,30)
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 2.30E+4n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50023400
PNG
((4-{1,3-Bis-[2-(4-amino-phenyl)-ethyl]-2,6-dioxo-2...)
Show SMILES Nc1ccc(CCn2c3[nH]c(nc3c(=O)n(CCc3ccc(N)cc3)c2=O)-c2ccc(OCC(O)=O)cc2)cc1
Show InChI InChI=1S/C29H28N6O5/c30-21-7-1-18(2-8-21)13-15-34-27-25(28(38)35(29(34)39)16-14-19-3-9-22(31)10-4-19)32-26(33-27)20-5-11-23(12-6-20)40-17-24(36)37/h1-12H,13-17,30-31H2,(H,32,33)(H,36,37)
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		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/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 33: 2950-2 (1990)


BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50367678
PNG
(CHEMBL605469)
Show SMILES CC(C)N(c1ccccc1)c1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(2)24(12-6-4-3-5-7-12)18-14-17(20-9-21-18)23(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-7,9-11,13,15-16,19,25-27H,8H2,1-2H3/t13-,15-,16-,19?/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044039
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[(...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)C
Show InChI InChI=1S/C44H56N8O8/c1-27-15-9-11-19-31(27)51-43(60)46-22-14-13-21-33(48-40(57)34(50-42(59)44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32)39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/t33-,34-,35-,36-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044033
PNG
((S)-3-[(S)-2-((S)-2-Benzoylamino-3-1H-indol-3-yl-p...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
Show InChI InChI=1S/C46H52N8O8/c1-29-15-9-11-21-34(29)53-46(62)48-24-14-13-23-36(43(59)52-38(27-40(55)56)45(61)54(2)39(41(47)57)25-30-16-5-3-6-17-30)50-44(60)37(51-42(58)31-18-7-4-8-19-31)26-32-28-49-35-22-12-10-20-33(32)35/h3-12,15-22,28,36-39,49H,13-14,23-27H2,1-2H3,(H2,47,57)(H,50,60)(H,51,58)(H,52,59)(H,55,56)(H2,48,53,62)/t36-,37-,38-,39-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044042
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[2...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)(C)C
Show InChI InChI=1S/C45H58N8O8/c1-28-15-9-11-19-32(28)52-44(61)47-22-14-13-21-34(41(58)51-36(25-39(55)56)43(60)53(5)37(40(46)57)23-29-16-7-6-8-17-29)50-42(59)35(49-38(54)26-45(2,3)4)24-30-27-48-33-20-12-10-18-31(30)33/h6-12,15-20,27,34-37,48H,13-14,21-26H2,1-5H3,(H2,46,57)(H,49,54)(H,50,59)(H,51,58)(H,55,56)(H2,47,52,61)/t34-,35-,36-,37-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044028
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-((...)
Show SMILES CC(C)OC(=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
Show InChI InChI=1S/C43H54N8O9/c1-26(2)60-43(59)50-34(23-29-25-46-32-19-11-9-17-30(29)32)40(56)47-33(20-12-13-21-45-42(58)49-31-18-10-8-14-27(31)3)39(55)48-35(24-37(52)53)41(57)51(4)36(38(44)54)22-28-15-6-5-7-16-28/h5-11,14-19,25-26,33-36,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,55)(H,50,59)(H,52,53)(H2,45,49,58)/t33-,34-,35-,36-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044038
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[(...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F
Show InChI InChI=1S/C41H47F3N8O8/c1-24-12-6-8-16-28(24)51-40(60)46-19-11-10-18-30(48-37(57)31(50-39(59)41(42,43)44)21-26-23-47-29-17-9-7-15-27(26)29)36(56)49-32(22-34(53)54)38(58)52(2)33(35(45)55)20-25-13-4-3-5-14-25/h3-9,12-17,23,30-33,47H,10-11,18-22H2,1-2H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/t30-,31-,32-,33-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM50609716
PNG
(CHEMBL5272522)
Show SMILES [H][C@]12CN(c3nc(cc(n3)-c3cnc(N)c(OC(F)F)n3)N3CC4CC3C4)[C@]([H])(CN1C(=O)OCC)C2 |r,wU:1.0,27.31,(-4,0,;-4,-1.54,;-2.66,-.77,;-1.33,-1.54,;.01,-.77,;1.33,-1.53,;2.67,-.76,;2.67,.77,;1.34,1.54,;-0,.77,;1.34,3.08,;-0,3.84,;-0,5.39,;1.33,6.16,;1.33,7.7,;2.66,5.39,;4,6.16,;5.33,5.39,;6.66,6.16,;5.33,3.85,;2.66,3.85,;4,-1.53,;5.41,-.91,;6.44,-2.05,;5.67,-3.38,;4.16,-3.06,;4.93,-1.73,;-1.33,-3.08,;.21,-3.08,;-2.66,-3.85,;-4,-3.08,;-5.33,-3.85,;-6.66,-3.08,;-5.33,-5.39,;-6.66,-6.16,;-6.66,-7.7,;-2.91,-2.63,)|
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TBA



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


(Cavia porcellus)		BDBM50044044
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-((...)
Show SMILES CCC(=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
Show InChI InChI=1S/C42H52N8O8/c1-4-36(51)46-33(23-28-25-45-31-19-11-9-17-29(28)31)40(56)47-32(20-12-13-21-44-42(58)49-30-18-10-8-14-26(30)2)39(55)48-34(24-37(52)53)41(57)50(3)35(38(43)54)22-27-15-6-5-7-16-27/h5-11,14-19,25,32-35,45H,4,12-13,20-24H2,1-3H3,(H2,43,54)(H,46,51)(H,47,56)(H,48,55)(H,52,53)(H2,44,49,58)/t32-,33-,34-,35-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 13


(Homo sapiens (Human))		BDBM50609715
PNG
(CHEMBL5286166)
Show SMILES [H][C@]12CN(c3nc(cc(n3)-c3cnc(N)c(OC(F)F)n3)N3CCC(F)(F)C3)[C@]([H])(CN1C(=O)OCC)C2 |r|
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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM289504
PNG
(1-(4-(6-amino-5-(tri- fluoromethyl)pyridin-3- yl)-...)
Show SMILES CC(C)C(O)c1nc(cn1C12CC(C1)(C2)N1CCOCC1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H28F3N5O2/c1-13(2)17(31)19-28-16(14-7-15(22(23,24)25)18(26)27-8-14)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27)
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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM50609715
PNG
(CHEMBL5286166)
Show SMILES [H][C@]12CN(c3nc(cc(n3)-c3cnc(N)c(OC(F)F)n3)N3CCC(F)(F)C3)[C@]([H])(CN1C(=O)OCC)C2 |r|
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More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044032
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[(...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C54H60N8O8/c1-35-18-12-14-26-42(35)61-54(70)56-29-17-16-28-44(51(67)60-46(33-49(64)65)53(69)62(2)47(50(55)66)30-36-19-6-3-7-20-36)59-52(68)45(31-39-34-57-43-27-15-13-25-40(39)43)58-48(63)32-41(37-21-8-4-9-22-37)38-23-10-5-11-24-38/h3-15,18-27,34,41,44-47,57H,16-17,28-33H2,1-2H3,(H2,55,66)(H,58,63)(H,59,68)(H,60,67)(H,64,65)(H2,56,61,70)/t44-,45-,46-,47-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044037
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-((...)
Show SMILES CC(C)COC(=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
Show InChI InChI=1S/C44H56N8O9/c1-27(2)26-61-44(60)51-35(23-30-25-47-33-19-11-9-17-31(30)33)41(57)48-34(20-12-13-21-46-43(59)50-32-18-10-8-14-28(32)3)40(56)49-36(24-38(53)54)42(58)52(4)37(39(45)55)22-29-15-6-5-7-16-29/h5-11,14-19,25,27,34-37,47H,12-13,20-24,26H2,1-4H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t34-,35-,36-,37-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50002514
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2cc(OS(O)(=O)=O)ccc2c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H53N7O13S/c1-46(2,3)65-45(61)53-37(24-31-26-49-34-14-8-7-13-33(31)34)43(59)50-35(42(58)52-38(25-39(54)55)44(60)51-36(40(47)56)21-27-11-5-4-6-12-27)15-9-10-20-48-41(57)30-17-16-29-23-32(66-67(62,63)64)19-18-28(29)22-30/h4-8,11-14,16-19,22-23,26,35-38,49H,9-10,15,20-21,24-25H2,1-3H3,(H2,47,56)(H,48,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)(H,62,63,64)/t35-,36-,37-,38-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.

J Med Chem 35: 2007-14 (1992)


BindingDB Entry DOI: 10.7270/Q21J9BDC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 13


(Homo sapiens (Human))		BDBM50059190
PNG
(CHEMBL3393333)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1
Show InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
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Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM50059190
PNG
(CHEMBL3393333)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1
Show InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
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Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM50609719
PNG
(CHEMBL5283101)
Show SMILES [H][C@]12CN(c3nc(cc(n3)-c3cnc(N)c(OC(F)F)n3)C3CC3)[C@]([H])(CN1C(=O)OCC)C2 |r|
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Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM50609718
PNG
(CHEMBL5288706)
Show SMILES [H][C@]12CN(c3nc(SC)cc(n3)-c3cnc(N)c(OC(F)F)n3)[C@]([H])(CN1C(=O)OCC)C2 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM82558
PNG
(CAS_163889 | CHEMBL355370 | I-ABOPX | NSC_163889)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))		BDBM50609708
PNG
(CHEMBL5281494)
Show SMILES [H][C@]12CN(c3cc(cc(n3)N3CC4CC3C4)-c3cnc(N)c(OC(F)F)n3)[C@]([H])(CN1C(=O)OC)C2 |r,wU:1.0,27.31,(-3.99,-.9,;-4,-2.31,;-2.66,-1.54,;-1.33,-2.31,;.01,-1.54,;-0,-0,;1.34,.77,;2.67,0,;2.67,-1.53,;1.33,-2.3,;4,-2.3,;5.41,-1.68,;6.44,-2.82,;5.67,-4.15,;4.16,-3.83,;5.01,-2.63,;1.34,2.31,;-0,3.07,;-0,4.62,;1.33,5.39,;1.33,6.93,;2.66,4.62,;4,5.39,;5.33,4.62,;6.66,5.39,;5.33,3.08,;2.66,3.08,;-1.33,-3.85,;.36,-3.86,;-2.66,-4.62,;-4,-3.85,;-5.33,-4.62,;-6.66,-3.85,;-5.33,-6.16,;-6.66,-6.93,;-2.91,-3.4,)|
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Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM82558
PNG
(CAS_163889 | CHEMBL355370 | I-ABOPX | NSC_163889)
Show SMILES CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
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University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 31: 745-51 (1988)


BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50044031
PNG
((S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[(...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1
Show InChI InChI=1S/C46H53N9O8/c1-29-15-9-11-21-34(29)53-45(62)48-24-14-13-23-36(42(59)52-38(27-40(56)57)44(61)55(2)39(41(47)58)25-30-16-5-3-6-17-30)51-43(60)37(54-46(63)50-32-18-7-4-8-19-32)26-31-28-49-35-22-12-10-20-33(31)35/h3-12,15-22,28,36-39,49H,13-14,23-27H2,1-2H3,(H2,47,58)(H,51,60)(H,52,59)(H,56,57)(H2,48,53,62)(H2,50,54,63)/t36-,37-,38-,39-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas

J Med Chem 37: 309-13 (1994)


BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(Cavia porcellus)		BDBM50002523
PNG
(3-{6-[(6-Acetoxy-naphthalene-2-carbonyl)-amino]-2-...)
Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc2cc(OC(C)=O)ccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C49H57N7O11/c1-29(57)66-35-21-20-31-24-33(19-18-32(31)25-35)44(61)51-22-12-11-17-38(45(62)54-40(27-42(58)59)47(64)56(5)41(43(50)60)23-30-13-7-6-8-14-30)53-46(63)39(55-48(65)67-49(2,3)4)26-34-28-52-37-16-10-9-15-36(34)37/h6-10,13-16,18-21,24-25,28,38-41,52H,11-12,17,22-23,26-27H2,1-5H3,(H2,50,60)(H,51,61)(H,53,63)(H,54,62)(H,55,65)(H,58,59)/t38-,39-,40-,41-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.

J Med Chem 35: 2007-14 (1992)


BindingDB Entry DOI: 10.7270/Q21J9BDC
More data for this
Ligand-Target Pair
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