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Compile Data Set for Download or QSAR

Found 3506 hits with Last Name = 'bai' and Initial = 'g'   
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
Oxytocin receptor


(Homo sapiens (Human))		BDBM50044676
PNG
(CHEMBL439044)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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 0.330n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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 0.440n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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 0.620n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxytocin receptor


(Homo sapiens (Human))		BDBM50180014
PNG
(CHEMBL3814744)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)38(62)52-29(18-34(47)59)39(63)53-30(21-70-69-20-26(45)37(61)51-28(40(64)54-36)17-24-9-11-25(57)12-10-24)43(67)56-15-7-8-31(56)44(68)55(5)32(16-22(2)3)41(65)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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 0.970n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50180155
PNG
(CHEMBL3813894)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)39(63)53-30(18-34(47)59)43(67)55(5)32(21-70-69-20-26(45)37(61)51-29(40(64)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-31(56)41(65)52-28(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50180132
PNG
(CHEMBL3814633)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)49-27(13-14-33(46)58)38(62)51-29(18-34(47)59)39(63)53-31(21-70-69-20-26(45)37(61)50-28(40(64)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-32(56)41(65)52-30(16-22(2)3)43(67)55(5)19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,66)(H,50,61)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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 1.80n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in CD1 mouse brain membranes after 60 mins by liquid scintillation counting method

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470323
PNG
(CHEMBL327505)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1c(C)ncc(C)[n+]1[O-]
Show InChI InChI=1S/C27H28N8O/c1-4-5-10-25-29-24(26-19(3)28-15-18(2)35(26)36)17-34(25)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-15,17H,4-5,10,16H2,1-3H3,(H,30,31,32,33)
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 2.5n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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 2.80n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50193284
PNG
(CHEMBL3978981)
Show SMILES CC1(C)C2CC1C(CNC(=O)c1nn(c-3c1CCCc1cc(Cl)ccc-31)-c1ccc(Cl)cc1Cl)CC2
Show InChI InChI=1S/C29H30Cl3N3O/c1-29(2)18-7-6-17(23(29)13-18)15-33-28(36)26-22-5-3-4-16-12-19(30)8-10-21(16)27(22)35(34-26)25-11-9-20(31)14-24(25)32/h8-12,14,17-18,23H,3-7,13,15H2,1-2H3,(H,33,36)
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 3.60n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50180160
PNG
(CHEMBL3815099)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C45H69N11O12S2/c1-7-25(4)38-42(65)50-28(14-15-34(46)58)39(62)51-30(21-35(47)59)40(63)52-31(23-70-69-18-16-37(61)49-29(41(64)53-38)20-26-10-12-27(57)13-11-26)43(66)56-17-8-9-32(56)45(68)55(6)33(19-24(2)3)44(67)54(5)22-36(48)60/h10-13,24-25,28-33,38,57H,7-9,14-23H2,1-6H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,61)(H,50,65)(H,51,62)(H,52,63)(H,53,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
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 3.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50176988
PNG
(8-Chloro-1-(2,4-dichloro-phenyl)-1,3a,4,5,6,10b-he...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
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 4.20n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470328
PNG
(CHEMBL317300)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1nc(C)c[n+]([O-])c1C
Show InChI InChI=1S/C27H28N8O/c1-4-5-10-25-29-24(26-19(3)35(36)15-18(2)28-26)17-34(25)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-15,17H,4-5,10,16H2,1-3H3,(H,30,31,32,33)
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 4.40n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50176980
PNG
(8-chloro-1-(2',4'-dichlorophenyl)-N-homopiperidin-...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C25H25Cl3N4O/c26-17-8-10-19-16(14-17)6-5-7-20-23(25(33)30-31-12-3-1-2-4-13-31)29-32(24(19)20)22-11-9-18(27)15-21(22)28/h8-11,14-15H,1-7,12-13H2,(H,30,33)
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 4.5n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470310
PNG
(CHEMBL98592)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1c(ccc(C)[n+]1[O-])C(=O)OC
Show InChI InChI=1S/C29H29N7O3/c1-4-5-10-26-30-25(27-24(29(37)39-3)16-11-19(2)36(27)38)18-35(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-31-33-34-32-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,31,32,33,34)
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 4.5n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250387
PNG
(CHEMBL4102791)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2Cl)C(=O)[C@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C53H60ClN11O6/c54-39-19-7-4-15-34(39)16-11-25-64-32-47(66)60-44(28-35-30-58-40-20-8-5-17-37(35)40)49(68)62-43(27-33-13-2-1-3-14-33)48(67)63-45(29-36-31-59-41-21-9-6-18-38(36)41)50(69)61-42(22-10-24-57-53(55)56)51(70)65-26-12-23-46(65)52(64)71/h1-9,13-15,17-21,30-31,42-46,58-59H,10-12,16,22-29,32H2,(H,60,66)(H,61,69)(H,62,68)(H,63,67)(H4,55,56,57)/t42-,43+,44-,45-,46+/m0/s1
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 5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250387
PNG
(CHEMBL4102791)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2Cl)C(=O)[C@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C53H60ClN11O6/c54-39-19-7-4-15-34(39)16-11-25-64-32-47(66)60-44(28-35-30-58-40-20-8-5-17-37(35)40)49(68)62-43(27-33-13-2-1-3-14-33)48(67)63-45(29-36-31-59-41-21-9-6-18-38(36)41)50(69)61-42(22-10-24-57-53(55)56)51(70)65-26-12-23-46(65)52(64)71/h1-9,13-15,17-21,30-31,42-46,58-59H,10-12,16,22-29,32H2,(H,60,66)(H,61,69)(H,62,68)(H,63,67)(H4,55,56,57)/t42-,43+,44-,45-,46+/m0/s1
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 5.01n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Modulation of ProLink-fused human CXCR7 expressed in CHOK1 cell membranes assessed as induction of EA-tagged beta-arrestin recruitment after 30 mins ...

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50179992
PNG
(CHEMBL3814395)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC)[C@@H](C)CC |r|
Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-43(67)50-26(13-14-33(45)58)38(62)52-29(18-34(46)59)39(63)54-31(44(68)56-15-7-8-32(56)42(66)53-27(16-22(2)3)37(61)49-19-35(47)60)21-70-69-20-30(48-5)41(65)51-28(40(64)55-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,48,57H,6-8,13-21H2,1-5H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,49,61)(H,50,67)(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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 5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50179993
PNG
(CHEMBL3814165)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)38(62)51-29(18-34(47)59)39(63)53-30(44(68)56-15-7-8-31(56)40(64)52-28(16-22(2)3)37(61)49-19-35(48)60)21-70-69-20-26(45)43(67)55(5)32(41(65)54-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,61)(H,50,66)(H,51,62)(H,52,64)(H,53,63)(H,54,65)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470321
PNG
(CHEMBL99008)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1nc(C)cnc1C
Show InChI InChI=1S/C27H28N8/c1-4-5-10-25-30-24(26-19(3)28-15-18(2)29-26)17-35(25)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27-31-33-34-32-27/h6-9,11-15,17H,4-5,10,16H2,1-3H3,(H,31,32,33,34)
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 7.70n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250402
PNG
(CHEMBL4084835)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C53H59F2N11O6/c54-36-21-20-33(39(55)28-36)13-9-23-65-31-47(67)61-44(26-34-29-59-40-16-6-4-14-37(34)40)49(69)63-43(25-32-11-2-1-3-12-32)48(68)64-45(27-35-30-60-41-17-7-5-15-38(35)41)50(70)62-42(18-8-22-58-53(56)57)51(71)66-24-10-19-46(66)52(65)72/h1-7,11-12,14-17,20-21,28-30,42-46,59-60H,8-10,13,18-19,22-27,31H2,(H,61,67)(H,62,70)(H,63,69)(H,64,68)(H4,56,57,58)/t42-,43+,44-,45-,46+/m0/s1
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 7.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Modulation of ProLink-fused human CXCR7 expressed in CHOK1 cell membranes assessed as induction of EA-tagged beta-arrestin recruitment after 30 mins ...

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250402
PNG
(CHEMBL4084835)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C1=O |r|
Show InChI InChI=1S/C53H59F2N11O6/c54-36-21-20-33(39(55)28-36)13-9-23-65-31-47(67)61-44(26-34-29-59-40-16-6-4-14-37(34)40)49(69)63-43(25-32-11-2-1-3-12-32)48(68)64-45(27-35-30-60-41-17-7-5-15-38(35)41)50(70)62-42(18-8-22-58-53(56)57)51(71)66-24-10-19-46(66)52(65)72/h1-7,11-12,14-17,20-21,28-30,42-46,59-60H,8-10,13,18-19,22-27,31H2,(H,61,67)(H,62,70)(H,63,69)(H,64,68)(H4,56,57,58)/t42-,43+,44-,45-,46+/m0/s1
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 8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50176988
PNG
(8-Chloro-1-(2,4-dichloro-phenyl)-1,3a,4,5,6,10b-he...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
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 8.18n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50176988
PNG
(8-Chloro-1-(2,4-dichloro-phenyl)-1,3a,4,5,6,10b-he...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
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PubMed
 8.20n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50193280
PNG
(CHEMBL3895744)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)CC2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C26H25Cl3N2O/c27-18-9-11-20-17(14-18)7-4-8-21-25(24(32)13-16-5-2-1-3-6-16)30-31(26(20)21)23-12-10-19(28)15-22(23)29/h9-12,14-16H,1-8,13H2
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 8.5n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470340
PNG
(CHEMBL98370)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1ccc(nn1)C(=O)OC
Show InChI InChI=1S/C27H26N8O2/c1-3-4-9-25-28-24(22-14-15-23(30-29-22)27(36)37-2)17-35(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-31-33-34-32-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,31,32,33,34)
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 8.80n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250375
PNG
(CHEMBL4077017)
Show SMILES CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O |r|
Show InChI InChI=1S/C48H57F2N7O7S/c1-48(2,3)25-39-44(60)54-38(24-35-29-65-30-51-35)46(62)57-21-11-17-41(57)47(63)56(20-10-16-33-18-19-34(49)23-36(33)50)26-42(58)52-40(28-64-27-32-14-8-5-9-15-32)45(61)53-37(43(59)55-39)22-31-12-6-4-7-13-31/h4-9,12-15,18-19,23,29-30,37-41H,10-11,16-17,20-22,24-28H2,1-3H3,(H,52,58)(H,53,61)(H,54,60)(H,55,59)/t37-,38+,39+,40+,41-/m1/s1
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 9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250395
PNG
(CHEMBL4103373)
Show SMILES CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O |r|
Show InChI InChI=1S/C49H61N7O6S/c1-49(2,3)30-41-46(60)53-40(29-37-32-63-33-50-37)47(61)56-27-15-25-42(56)48(62)55(26-14-23-35-18-9-5-10-19-35)31-43(57)51-38(24-13-22-34-16-7-4-8-17-34)44(58)52-39(45(59)54-41)28-36-20-11-6-12-21-36/h4-12,16-21,32-33,38-42H,13-15,22-31H2,1-3H3,(H,51,57)(H,52,58)(H,53,60)(H,54,59)/t38-,39+,40-,41-,42+/m0/s1
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 9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250395
PNG
(CHEMBL4103373)
Show SMILES CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O |r|
Show InChI InChI=1S/C49H61N7O6S/c1-49(2,3)30-41-46(60)53-40(29-37-32-63-33-50-37)47(61)56-27-15-25-42(56)48(62)55(26-14-23-35-18-9-5-10-19-35)31-43(57)51-38(24-13-22-34-16-7-4-8-17-34)44(58)52-39(45(59)54-41)28-36-20-11-6-12-21-36/h4-12,16-21,32-33,38-42H,13-15,22-31H2,1-3H3,(H,51,57)(H,52,58)(H,53,60)(H,54,59)/t38-,39+,40-,41-,42+/m0/s1
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 9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Modulation of ProLink-fused human CXCR7 expressed in CHOK1 cell membranes assessed as induction of EA-tagged beta-arrestin recruitment after 30 mins ...

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250375
PNG
(CHEMBL4077017)
Show SMILES CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O |r|
Show InChI InChI=1S/C48H57F2N7O7S/c1-48(2,3)25-39-44(60)54-38(24-35-29-65-30-51-35)46(62)57-21-11-17-41(57)47(63)56(20-10-16-33-18-19-34(49)23-36(33)50)26-42(58)52-40(28-64-27-32-14-8-5-9-15-32)45(61)53-37(43(59)55-39)22-31-12-6-4-7-13-31/h4-9,12-15,18-19,23,29-30,37-41H,10-11,16-17,20-22,24-28H2,1-3H3,(H,52,58)(H,53,61)(H,54,60)(H,55,59)/t37-,38+,39+,40+,41-/m1/s1
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 9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Modulation of ProLink-fused human CXCR7 expressed in CHOK1 cell membranes assessed as induction of EA-tagged beta-arrestin recruitment after 30 mins ...

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470326
PNG
(CHEMBL319990)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1c(C(=O)OC)c(C)cc(C)[n+]1[O-]
Show InChI InChI=1S/C30H31N7O3/c1-5-6-11-26-31-25(28-27(30(38)40-4)19(2)16-20(3)37(28)39)18-36(26)17-21-12-14-22(15-13-21)23-9-7-8-10-24(23)29-32-34-35-33-29/h7-10,12-16,18H,5-6,11,17H2,1-4H3,(H,32,33,34,35)
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 9.10n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50193277
PNG
(CHEMBL3984538)
Show SMILES Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3CCCc4cc(Cl)ccc4-c23)cc1
Show InChI InChI=1S/C31H36ClN3O/c1-19-7-9-20(10-8-19)18-35-29-25-14-13-24(32)15-21(25)5-4-6-26(29)28(34-35)30(36)33-17-22-11-12-23-16-27(22)31(23,2)3/h7-10,13-15,22-23,27H,4-6,11-12,16-18H2,1-3H3,(H,33,36)
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 9.5n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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 9.70n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))		BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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 10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128873
BindingDB Entry DOI: 10.7270/Q2TT4VX9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50176976
PNG
(8-chloro-1-(2',4'-dichlorophenyl)-N-cyclohexyl-1,4...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NC2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C25H24Cl3N3O/c26-16-9-11-19-15(13-16)5-4-8-20-23(25(32)29-18-6-2-1-3-7-18)30-31(24(19)20)22-12-10-17(27)14-21(22)28/h9-14,18H,1-8H2,(H,29,32)
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 10n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50180165
PNG
(CHEMBL3813722)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C45H70N12O12S2/c1-7-24(4)37-42(66)50-28(14-15-34(47)59)39(63)52-30(19-35(48)60)40(64)53-31(22-71-70-21-27(46)38(62)51-29(41(65)54-37)18-25-10-12-26(58)13-11-25)43(67)57-16-8-9-32(57)45(69)56(6)33(17-23(2)3)44(68)55(5)20-36(49)61/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,66)(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou...

Bioorg Med Chem 24: 3513-20 (2016)


Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470313
PNG
(CHEMBL441640)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1ccc(C)nn1
Show InChI InChI=1S/C26H26N8/c1-3-4-9-25-27-24(23-15-10-18(2)28-29-23)17-34(25)16-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26-30-32-33-31-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,30,31,32,33)
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 12n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470330
PNG
(CHEMBL318194)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1ccc(cn1)C(=O)OC
Show InChI InChI=1S/C28H27N7O2/c1-3-4-9-26-30-25(24-15-14-21(16-29-24)28(36)37-2)18-35(26)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27-31-33-34-32-27/h5-8,10-16,18H,3-4,9,17H2,1-2H3,(H,31,32,33,34)
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 12n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50193278
PNG
(CHEMBL3889602)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2CCCc3cc(Cl)ccc3-c12 |TLB:24:15:22:18.19.20,THB:24:19:16.15.23:22,20:19:16:23.21.22,20:21:16:18.24.19|
Show InChI InChI=1S/C30H30Cl3N3O/c31-21-4-6-23-20(11-21)2-1-3-24-27(35-36(28(23)24)26-7-5-22(32)12-25(26)33)29(37)34-16-30-13-17-8-18(14-30)10-19(9-17)15-30/h4-7,11-12,17-19H,1-3,8-10,13-16H2,(H,34,37)
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 13n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50193279
PNG
(CHEMBL3914728)
Show SMILES CC1(C)C2CC1C(CNC(=O)c1nn(c-3c1CCCc1ccc(Cl)cc-31)-c1ccc(Cl)cc1Cl)CC2
Show InChI InChI=1S/C29H30Cl3N3O/c1-29(2)18-8-6-17(23(29)12-18)15-33-28(36)26-21-5-3-4-16-7-9-19(30)13-22(16)27(21)35(34-26)25-11-10-20(31)14-24(25)32/h7,9-11,13-14,17-18,23H,3-6,8,12,15H2,1-2H3,(H,33,36)
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 14n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50176989
PNG
(8-chloro-1-(2',4'-dichlorophenyl)-N-pyrrolidin-1-y...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C23H21Cl3N4O/c24-15-6-8-17-14(12-15)4-3-5-18-21(23(31)28-29-10-1-2-11-29)27-30(22(17)18)20-9-7-16(25)13-19(20)26/h6-9,12-13H,1-5,10-11H2,(H,28,31)
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 17n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50193279
PNG
(CHEMBL3914728)
Show SMILES CC1(C)C2CC1C(CNC(=O)c1nn(c-3c1CCCc1ccc(Cl)cc-31)-c1ccc(Cl)cc1Cl)CC2
Show InChI InChI=1S/C29H30Cl3N3O/c1-29(2)18-8-6-17(23(29)12-18)15-33-28(36)26-21-5-3-4-16-7-9-19(30)13-22(16)27(21)35(34-26)25-11-10-20(31)14-24(25)32/h7,9-11,13-14,17-18,23H,3-6,8,12,15H2,1-2H3,(H,33,36)
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 17n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50176976
PNG
(8-chloro-1-(2',4'-dichlorophenyl)-N-cyclohexyl-1,4...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NC2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C25H24Cl3N3O/c26-16-9-11-19-15(13-16)5-4-8-20-23(25(32)29-18-6-2-1-3-7-18)30-31(24(19)20)22-12-10-17(27)14-21(22)28/h9-14,18H,1-8H2,(H,29,32)
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 18n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50193278
PNG
(CHEMBL3889602)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2CCCc3cc(Cl)ccc3-c12 |TLB:24:15:22:18.19.20,THB:24:19:16.15.23:22,20:19:16:23.21.22,20:21:16:18.24.19|
Show InChI InChI=1S/C30H30Cl3N3O/c31-21-4-6-23-20(11-21)2-1-3-24-27(35-36(28(23)24)26-7-5-22(32)12-25(26)33)29(37)34-16-30-13-17-8-18(14-30)10-19(9-17)15-30/h4-7,11-12,17-19H,1-3,8-10,13-16H2,(H,34,37)
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 19n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470317
PNG
(CHEMBL319370)
Show SMILES CCCCc1nc(cn1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)-c1cccc(n1)C(=O)OC
Show InChI InChI=1S/C28H27N7O2/c1-3-4-12-26-30-25(23-10-7-11-24(29-23)28(36)37-2)18-35(26)17-19-13-15-20(16-14-19)21-8-5-6-9-22(21)27-31-33-34-32-27/h5-11,13-16,18H,3-4,12,17H2,1-2H3,(H,31,32,33,34)
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 19n/an/an/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1

J Med Chem 38: 2925-37 (1995)


Article DOI: 10.1021/jm00015a015
BindingDB Entry DOI: 10.7270/Q2697689
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50193285
PNG
(CHEMBL3917142)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NCC2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C26H26Cl3N3O/c27-18-9-11-20-17(13-18)7-4-8-21-24(26(33)30-15-16-5-2-1-3-6-16)31-32(25(20)21)23-12-10-19(28)14-22(23)29/h9-14,16H,1-8,15H2,(H,30,33)
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 19n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50193284
PNG
(CHEMBL3978981)
Show SMILES CC1(C)C2CC1C(CNC(=O)c1nn(c-3c1CCCc1cc(Cl)ccc-31)-c1ccc(Cl)cc1Cl)CC2
Show InChI InChI=1S/C29H30Cl3N3O/c1-29(2)18-7-6-17(23(29)13-18)15-33-28(36)26-22-5-3-4-16-12-19(30)8-10-21(16)27(22)35(34-26)25-11-9-20(31)14-24(25)32/h8-12,14,17-18,23H,3-7,13,15H2,1-2H3,(H,33,36)
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 20n/an/an/an/an/an/an/an/a



Neuroscienze PharmaNess S.c.a r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry

Eur J Med Chem 121: 194-208 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.011
BindingDB Entry DOI: 10.7270/Q2PR7XXB
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))		BDBM50250391
PNG
(CHEMBL4064492)
Show SMILES CN1[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N2CCC[C@@H]2C(=O)N(CCCc2ccccc2)CC(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C51H58N8O6S/c1-57-45(31-40-34-66-35-53-40)48(62)56-43(30-39-22-12-26-52-32-39)50(64)59-28-14-25-44(59)51(65)58(27-13-23-37-17-7-3-8-18-37)33-46(60)54-41(24-11-21-36-15-5-2-6-16-36)47(61)55-42(49(57)63)29-38-19-9-4-10-20-38/h2-10,12,15-20,22,26,32,34-35,41-45H,11,13-14,21,23-25,27-31,33H2,1H3,(H,54,60)(H,55,61)(H,56,62)/t41-,42+,43-,44+,45-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method

J Med Chem 60: 9653-9663 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01028
BindingDB Entry DOI: 10.7270/Q2ZG6VPQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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