Found 124 hits with Last Name = 'buxton' and Initial = 'j' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Pituitary adenylate cyclase-activating polypeptide type I receptor
(Homo sapiens (Human)) | BDBM50200209
(CHEMBL219499)Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r,wU:4.4,121.124,63.64,139.142,12.16,152.155,81.83,168.171,189.193,98.100,48.49,202.207,26.26,49.52,214.218,wD:110.113,55.56,130.133,2.2,69.70,147.151,37.37,159.162,177.180,87.89,197.202,20.22,207.211,(-37.66,-5.64,;-37.66,-7.18,;-36.32,-7.95,;-34.99,-7.18,;-36.32,-9.49,;-37.66,-10.26,;-38.99,-9.49,;-38.99,-7.95,;-40.33,-10.26,;-41.67,-9.49,;-42.98,-10.26,;-42.98,-11.8,;-44.32,-9.49,;-44.32,-7.95,;-42.98,-7.18,;-41.65,-7.94,;-42.99,-5.63,;-45.66,-10.26,;-46.99,-9.49,;-46.99,-7.95,;-48.33,-10.26,;-48.33,-11.8,;-46.99,-12.57,;-49.66,-9.49,;-51,-10.26,;-51,-11.8,;-52.33,-9.49,;-53.65,-10.26,;-52.33,-7.95,;-51,-7.18,;-49.53,-7.67,;-48.61,-6.44,;-49.49,-5.18,;-50.96,-5.63,;-34.99,-10.26,;-34.99,-11.8,;-33.65,-9.49,;-32.32,-10.26,;-32.32,-11.8,;-30.98,-12.57,;-30.99,-14.11,;-29.65,-14.88,;-28.32,-14.11,;-28.33,-12.56,;-29.66,-11.8,;-30.98,-9.49,;-30.98,-7.95,;-29.66,-10.26,;-28.33,-9.49,;-28.33,-7.95,;-29.66,-7.18,;-26.99,-7.18,;-26.99,-10.26,;-26.99,-11.8,;-25.65,-9.49,;-24.32,-10.26,;-24.32,-11.8,;-22.98,-12.57,;-22.99,-14.11,;-21.65,-11.8,;-22.98,-9.49,;-22.98,-7.95,;-21.65,-10.26,;-20.31,-9.49,;-20.31,-7.95,;-18.99,-7.18,;-18.99,-10.26,;-18.99,-11.8,;-17.66,-9.49,;-16.32,-10.26,;-16.32,-11.8,;-14.99,-12.57,;-14.99,-14.11,;-13.66,-14.88,;-12.32,-14.11,;-10.98,-14.88,;-12.33,-12.56,;-13.65,-11.8,;-14.99,-9.49,;-14.99,-7.95,;-13.65,-10.26,;-12.31,-9.49,;-12.31,-7.95,;-10.97,-7.18,;-10.97,-10.26,;-10.97,-11.8,;-9.64,-9.49,;-8.31,-10.26,;-8.31,-11.8,;-6.97,-12.57,;-6.97,-14.11,;-5.64,-14.88,;-5.64,-16.42,;-4.31,-17.19,;-6.97,-17.19,;-6.97,-9.49,;-6.97,-7.95,;-5.64,-10.26,;-4.31,-9.49,;-4.31,-7.95,;-2.97,-7.18,;-1.64,-7.96,;-.31,-7.19,;-.31,-5.65,;1.02,-4.88,;-1.65,-4.88,;-2.98,-5.65,;-2.97,-10.26,;-2.97,-11.8,;-1.64,-9.49,;-.3,-10.26,;-.3,-11.8,;1.03,-12.57,;1.03,-14.11,;2.36,-14.88,;2.36,-16.42,;3.7,-17.19,;1.03,-17.19,;1.03,-9.49,;1.03,-7.95,;2.36,-10.26,;3.7,-9.49,;3.7,-7.95,;5.03,-7.18,;5.03,-5.64,;6.36,-4.87,;6.36,-3.33,;5.03,-10.26,;5.03,-11.8,;6.36,-9.49,;7.7,-10.26,;7.7,-11.8,;9.03,-12.57,;9.03,-14.11,;7.7,-14.88,;10.36,-14.88,;9.03,-9.49,;9.03,-7.95,;10.36,-10.26,;11.7,-9.49,;11.7,-7.95,;13.03,-7.18,;13.03,-5.64,;14.37,-4.87,;13.03,-10.26,;13.03,-11.8,;14.37,-9.49,;15.7,-10.26,;15.7,-11.8,;17.03,-9.49,;17.03,-7.95,;18.37,-10.26,;19.7,-9.49,;19.7,-7.95,;21.03,-7.18,;18.37,-7.18,;21.03,-10.26,;21.03,-11.8,;22.37,-9.49,;23.7,-10.26,;23.7,-11.8,;25.04,-12.57,;25.04,-14.11,;26.37,-14.88,;26.37,-16.42,;25.04,-9.49,;25.04,-7.95,;26.37,-10.26,;27.7,-9.49,;27.7,-7.95,;29.04,-7.18,;29.04,-5.64,;30.37,-4.87,;30.37,-3.33,;29.04,-10.26,;29.04,-11.8,;30.37,-9.49,;31.7,-10.26,;31.7,-11.8,;33.04,-12.57,;33.03,-14.11,;34.36,-14.88,;35.7,-14.11,;37.03,-14.88,;35.69,-12.56,;34.37,-11.8,;33.04,-9.49,;33.04,-7.95,;34.37,-10.26,;35.7,-9.49,;35.7,-7.95,;37.04,-7.18,;37.04,-5.64,;38.37,-7.95,;37.04,-10.26,;37.04,-11.8,;38.37,-9.49,;39.71,-10.26,;39.71,-11.8,;41.04,-9.49,;41.04,-7.95,;42.37,-10.26,;43.71,-9.49,;43.71,-7.95,;45.04,-10.26,;45.04,-11.8,;46.37,-9.49,;47.71,-10.26,;47.71,-11.8,;46.37,-12.57,;49.04,-12.57,;49.04,-9.49,;49.04,-7.95,;50.37,-10.26,;51.71,-9.49,;51.71,-7.95,;53.04,-7.18,;53.04,-5.64,;54.38,-7.95,;53.04,-10.26,;54.38,-9.49,;53.04,-11.8,)| Show InChI InChI=1S/C142H223N39O40S/c1-16-75(10)113(178-108(190)66-155-119(199)101(63-109(191)192)171-134(214)104(67-182)175-118(198)88(146)62-84-65-152-70-156-84)138(218)172-100(58-80-28-18-17-19-29-80)132(212)181-114(79(14)185)139(219)173-102(64-110(193)194)131(211)177-106(69-184)135(215)170-99(61-83-39-45-87(188)46-40-83)130(210)176-105(68-183)133(213)163-93(34-27-54-154-142(150)151)125(205)168-97(59-81-35-41-85(186)42-36-81)128(208)162-92(33-26-53-153-141(148)149)123(203)160-89(30-20-23-50-143)121(201)164-94(47-48-107(147)189)126(206)165-95(49-55-222-15)120(200)158-78(13)117(197)179-111(73(6)7)136(216)166-91(32-22-25-52-145)122(202)161-90(31-21-24-51-144)124(204)169-98(60-82-37-43-86(187)44-38-82)129(209)167-96(56-71(2)3)127(207)159-76(11)115(195)157-77(12)116(196)180-112(74(8)9)137(217)174-103(140(220)221)57-72(4)5/h17-19,28-29,35-46,65,70-79,88-106,111-114,182-188H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(H2,147,189)(H,152,156)(H,155,199)(H,157,195)(H,158,200)(H,159,207)(H,160,203)(H,161,202)(H,162,208)(H,163,213)(H,164,201)(H,165,206)(H,166,216)(H,167,209)(H,168,205)(H,169,204)(H,170,215)(H,171,214)(H,172,218)(H,173,219)(H,174,217)(H,175,198)(H,176,210)(H,177,211)(H,178,190)(H,179,197)(H,180,196)(H,181,212)(H,191,192)(H,193,194)(H,220,221)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]PACAP27 from human PAC1 receptor expressed in CHO cells |
J Med Chem 49: 7545-8 (2006)
Article DOI: 10.1021/jm0609059
BindingDB Entry DOI: 10.7270/Q2VD708R |
More data for this
Ligand-Target Pair | |
Vasoactive intestinal polypeptide receptor 1
(Homo sapiens (Human)) | BDBM50200209
(CHEMBL219499)Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r,wU:4.4,121.124,63.64,139.142,12.16,152.155,81.83,168.171,189.193,98.100,48.49,202.207,26.26,49.52,214.218,wD:110.113,55.56,130.133,2.2,69.70,147.151,37.37,159.162,177.180,87.89,197.202,20.22,207.211,(-37.66,-5.64,;-37.66,-7.18,;-36.32,-7.95,;-34.99,-7.18,;-36.32,-9.49,;-37.66,-10.26,;-38.99,-9.49,;-38.99,-7.95,;-40.33,-10.26,;-41.67,-9.49,;-42.98,-10.26,;-42.98,-11.8,;-44.32,-9.49,;-44.32,-7.95,;-42.98,-7.18,;-41.65,-7.94,;-42.99,-5.63,;-45.66,-10.26,;-46.99,-9.49,;-46.99,-7.95,;-48.33,-10.26,;-48.33,-11.8,;-46.99,-12.57,;-49.66,-9.49,;-51,-10.26,;-51,-11.8,;-52.33,-9.49,;-53.65,-10.26,;-52.33,-7.95,;-51,-7.18,;-49.53,-7.67,;-48.61,-6.44,;-49.49,-5.18,;-50.96,-5.63,;-34.99,-10.26,;-34.99,-11.8,;-33.65,-9.49,;-32.32,-10.26,;-32.32,-11.8,;-30.98,-12.57,;-30.99,-14.11,;-29.65,-14.88,;-28.32,-14.11,;-28.33,-12.56,;-29.66,-11.8,;-30.98,-9.49,;-30.98,-7.95,;-29.66,-10.26,;-28.33,-9.49,;-28.33,-7.95,;-29.66,-7.18,;-26.99,-7.18,;-26.99,-10.26,;-26.99,-11.8,;-25.65,-9.49,;-24.32,-10.26,;-24.32,-11.8,;-22.98,-12.57,;-22.99,-14.11,;-21.65,-11.8,;-22.98,-9.49,;-22.98,-7.95,;-21.65,-10.26,;-20.31,-9.49,;-20.31,-7.95,;-18.99,-7.18,;-18.99,-10.26,;-18.99,-11.8,;-17.66,-9.49,;-16.32,-10.26,;-16.32,-11.8,;-14.99,-12.57,;-14.99,-14.11,;-13.66,-14.88,;-12.32,-14.11,;-10.98,-14.88,;-12.33,-12.56,;-13.65,-11.8,;-14.99,-9.49,;-14.99,-7.95,;-13.65,-10.26,;-12.31,-9.49,;-12.31,-7.95,;-10.97,-7.18,;-10.97,-10.26,;-10.97,-11.8,;-9.64,-9.49,;-8.31,-10.26,;-8.31,-11.8,;-6.97,-12.57,;-6.97,-14.11,;-5.64,-14.88,;-5.64,-16.42,;-4.31,-17.19,;-6.97,-17.19,;-6.97,-9.49,;-6.97,-7.95,;-5.64,-10.26,;-4.31,-9.49,;-4.31,-7.95,;-2.97,-7.18,;-1.64,-7.96,;-.31,-7.19,;-.31,-5.65,;1.02,-4.88,;-1.65,-4.88,;-2.98,-5.65,;-2.97,-10.26,;-2.97,-11.8,;-1.64,-9.49,;-.3,-10.26,;-.3,-11.8,;1.03,-12.57,;1.03,-14.11,;2.36,-14.88,;2.36,-16.42,;3.7,-17.19,;1.03,-17.19,;1.03,-9.49,;1.03,-7.95,;2.36,-10.26,;3.7,-9.49,;3.7,-7.95,;5.03,-7.18,;5.03,-5.64,;6.36,-4.87,;6.36,-3.33,;5.03,-10.26,;5.03,-11.8,;6.36,-9.49,;7.7,-10.26,;7.7,-11.8,;9.03,-12.57,;9.03,-14.11,;7.7,-14.88,;10.36,-14.88,;9.03,-9.49,;9.03,-7.95,;10.36,-10.26,;11.7,-9.49,;11.7,-7.95,;13.03,-7.18,;13.03,-5.64,;14.37,-4.87,;13.03,-10.26,;13.03,-11.8,;14.37,-9.49,;15.7,-10.26,;15.7,-11.8,;17.03,-9.49,;17.03,-7.95,;18.37,-10.26,;19.7,-9.49,;19.7,-7.95,;21.03,-7.18,;18.37,-7.18,;21.03,-10.26,;21.03,-11.8,;22.37,-9.49,;23.7,-10.26,;23.7,-11.8,;25.04,-12.57,;25.04,-14.11,;26.37,-14.88,;26.37,-16.42,;25.04,-9.49,;25.04,-7.95,;26.37,-10.26,;27.7,-9.49,;27.7,-7.95,;29.04,-7.18,;29.04,-5.64,;30.37,-4.87,;30.37,-3.33,;29.04,-10.26,;29.04,-11.8,;30.37,-9.49,;31.7,-10.26,;31.7,-11.8,;33.04,-12.57,;33.03,-14.11,;34.36,-14.88,;35.7,-14.11,;37.03,-14.88,;35.69,-12.56,;34.37,-11.8,;33.04,-9.49,;33.04,-7.95,;34.37,-10.26,;35.7,-9.49,;35.7,-7.95,;37.04,-7.18,;37.04,-5.64,;38.37,-7.95,;37.04,-10.26,;37.04,-11.8,;38.37,-9.49,;39.71,-10.26,;39.71,-11.8,;41.04,-9.49,;41.04,-7.95,;42.37,-10.26,;43.71,-9.49,;43.71,-7.95,;45.04,-10.26,;45.04,-11.8,;46.37,-9.49,;47.71,-10.26,;47.71,-11.8,;46.37,-12.57,;49.04,-12.57,;49.04,-9.49,;49.04,-7.95,;50.37,-10.26,;51.71,-9.49,;51.71,-7.95,;53.04,-7.18,;53.04,-5.64,;54.38,-7.95,;53.04,-10.26,;54.38,-9.49,;53.04,-11.8,)| Show InChI InChI=1S/C142H223N39O40S/c1-16-75(10)113(178-108(190)66-155-119(199)101(63-109(191)192)171-134(214)104(67-182)175-118(198)88(146)62-84-65-152-70-156-84)138(218)172-100(58-80-28-18-17-19-29-80)132(212)181-114(79(14)185)139(219)173-102(64-110(193)194)131(211)177-106(69-184)135(215)170-99(61-83-39-45-87(188)46-40-83)130(210)176-105(68-183)133(213)163-93(34-27-54-154-142(150)151)125(205)168-97(59-81-35-41-85(186)42-36-81)128(208)162-92(33-26-53-153-141(148)149)123(203)160-89(30-20-23-50-143)121(201)164-94(47-48-107(147)189)126(206)165-95(49-55-222-15)120(200)158-78(13)117(197)179-111(73(6)7)136(216)166-91(32-22-25-52-145)122(202)161-90(31-21-24-51-144)124(204)169-98(60-82-37-43-86(187)44-38-82)129(209)167-96(56-71(2)3)127(207)159-76(11)115(195)157-77(12)116(196)180-112(74(8)9)137(217)174-103(140(220)221)57-72(4)5/h17-19,28-29,35-46,65,70-79,88-106,111-114,182-188H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(H2,147,189)(H,152,156)(H,155,199)(H,157,195)(H,158,200)(H,159,207)(H,160,203)(H,161,202)(H,162,208)(H,163,213)(H,164,201)(H,165,206)(H,166,216)(H,167,209)(H,168,205)(H,169,204)(H,170,215)(H,171,214)(H,172,218)(H,173,219)(H,174,217)(H,175,198)(H,176,210)(H,177,211)(H,178,190)(H,179,197)(H,180,196)(H,181,212)(H,191,192)(H,193,194)(H,220,221)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]PACAP27 from human VPAC1 receptor expressed in CHO cells |
J Med Chem 49: 7545-8 (2006)
Article DOI: 10.1021/jm0609059
BindingDB Entry DOI: 10.7270/Q2VD708R |
More data for this
Ligand-Target Pair | |
Vasoactive intestinal polypeptide receptor 2
(Homo sapiens (Human)) | BDBM50200209
(CHEMBL219499)Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r,wU:4.4,121.124,63.64,139.142,12.16,152.155,81.83,168.171,189.193,98.100,48.49,202.207,26.26,49.52,214.218,wD:110.113,55.56,130.133,2.2,69.70,147.151,37.37,159.162,177.180,87.89,197.202,20.22,207.211,(-37.66,-5.64,;-37.66,-7.18,;-36.32,-7.95,;-34.99,-7.18,;-36.32,-9.49,;-37.66,-10.26,;-38.99,-9.49,;-38.99,-7.95,;-40.33,-10.26,;-41.67,-9.49,;-42.98,-10.26,;-42.98,-11.8,;-44.32,-9.49,;-44.32,-7.95,;-42.98,-7.18,;-41.65,-7.94,;-42.99,-5.63,;-45.66,-10.26,;-46.99,-9.49,;-46.99,-7.95,;-48.33,-10.26,;-48.33,-11.8,;-46.99,-12.57,;-49.66,-9.49,;-51,-10.26,;-51,-11.8,;-52.33,-9.49,;-53.65,-10.26,;-52.33,-7.95,;-51,-7.18,;-49.53,-7.67,;-48.61,-6.44,;-49.49,-5.18,;-50.96,-5.63,;-34.99,-10.26,;-34.99,-11.8,;-33.65,-9.49,;-32.32,-10.26,;-32.32,-11.8,;-30.98,-12.57,;-30.99,-14.11,;-29.65,-14.88,;-28.32,-14.11,;-28.33,-12.56,;-29.66,-11.8,;-30.98,-9.49,;-30.98,-7.95,;-29.66,-10.26,;-28.33,-9.49,;-28.33,-7.95,;-29.66,-7.18,;-26.99,-7.18,;-26.99,-10.26,;-26.99,-11.8,;-25.65,-9.49,;-24.32,-10.26,;-24.32,-11.8,;-22.98,-12.57,;-22.99,-14.11,;-21.65,-11.8,;-22.98,-9.49,;-22.98,-7.95,;-21.65,-10.26,;-20.31,-9.49,;-20.31,-7.95,;-18.99,-7.18,;-18.99,-10.26,;-18.99,-11.8,;-17.66,-9.49,;-16.32,-10.26,;-16.32,-11.8,;-14.99,-12.57,;-14.99,-14.11,;-13.66,-14.88,;-12.32,-14.11,;-10.98,-14.88,;-12.33,-12.56,;-13.65,-11.8,;-14.99,-9.49,;-14.99,-7.95,;-13.65,-10.26,;-12.31,-9.49,;-12.31,-7.95,;-10.97,-7.18,;-10.97,-10.26,;-10.97,-11.8,;-9.64,-9.49,;-8.31,-10.26,;-8.31,-11.8,;-6.97,-12.57,;-6.97,-14.11,;-5.64,-14.88,;-5.64,-16.42,;-4.31,-17.19,;-6.97,-17.19,;-6.97,-9.49,;-6.97,-7.95,;-5.64,-10.26,;-4.31,-9.49,;-4.31,-7.95,;-2.97,-7.18,;-1.64,-7.96,;-.31,-7.19,;-.31,-5.65,;1.02,-4.88,;-1.65,-4.88,;-2.98,-5.65,;-2.97,-10.26,;-2.97,-11.8,;-1.64,-9.49,;-.3,-10.26,;-.3,-11.8,;1.03,-12.57,;1.03,-14.11,;2.36,-14.88,;2.36,-16.42,;3.7,-17.19,;1.03,-17.19,;1.03,-9.49,;1.03,-7.95,;2.36,-10.26,;3.7,-9.49,;3.7,-7.95,;5.03,-7.18,;5.03,-5.64,;6.36,-4.87,;6.36,-3.33,;5.03,-10.26,;5.03,-11.8,;6.36,-9.49,;7.7,-10.26,;7.7,-11.8,;9.03,-12.57,;9.03,-14.11,;7.7,-14.88,;10.36,-14.88,;9.03,-9.49,;9.03,-7.95,;10.36,-10.26,;11.7,-9.49,;11.7,-7.95,;13.03,-7.18,;13.03,-5.64,;14.37,-4.87,;13.03,-10.26,;13.03,-11.8,;14.37,-9.49,;15.7,-10.26,;15.7,-11.8,;17.03,-9.49,;17.03,-7.95,;18.37,-10.26,;19.7,-9.49,;19.7,-7.95,;21.03,-7.18,;18.37,-7.18,;21.03,-10.26,;21.03,-11.8,;22.37,-9.49,;23.7,-10.26,;23.7,-11.8,;25.04,-12.57,;25.04,-14.11,;26.37,-14.88,;26.37,-16.42,;25.04,-9.49,;25.04,-7.95,;26.37,-10.26,;27.7,-9.49,;27.7,-7.95,;29.04,-7.18,;29.04,-5.64,;30.37,-4.87,;30.37,-3.33,;29.04,-10.26,;29.04,-11.8,;30.37,-9.49,;31.7,-10.26,;31.7,-11.8,;33.04,-12.57,;33.03,-14.11,;34.36,-14.88,;35.7,-14.11,;37.03,-14.88,;35.69,-12.56,;34.37,-11.8,;33.04,-9.49,;33.04,-7.95,;34.37,-10.26,;35.7,-9.49,;35.7,-7.95,;37.04,-7.18,;37.04,-5.64,;38.37,-7.95,;37.04,-10.26,;37.04,-11.8,;38.37,-9.49,;39.71,-10.26,;39.71,-11.8,;41.04,-9.49,;41.04,-7.95,;42.37,-10.26,;43.71,-9.49,;43.71,-7.95,;45.04,-10.26,;45.04,-11.8,;46.37,-9.49,;47.71,-10.26,;47.71,-11.8,;46.37,-12.57,;49.04,-12.57,;49.04,-9.49,;49.04,-7.95,;50.37,-10.26,;51.71,-9.49,;51.71,-7.95,;53.04,-7.18,;53.04,-5.64,;54.38,-7.95,;53.04,-10.26,;54.38,-9.49,;53.04,-11.8,)| Show InChI InChI=1S/C142H223N39O40S/c1-16-75(10)113(178-108(190)66-155-119(199)101(63-109(191)192)171-134(214)104(67-182)175-118(198)88(146)62-84-65-152-70-156-84)138(218)172-100(58-80-28-18-17-19-29-80)132(212)181-114(79(14)185)139(219)173-102(64-110(193)194)131(211)177-106(69-184)135(215)170-99(61-83-39-45-87(188)46-40-83)130(210)176-105(68-183)133(213)163-93(34-27-54-154-142(150)151)125(205)168-97(59-81-35-41-85(186)42-36-81)128(208)162-92(33-26-53-153-141(148)149)123(203)160-89(30-20-23-50-143)121(201)164-94(47-48-107(147)189)126(206)165-95(49-55-222-15)120(200)158-78(13)117(197)179-111(73(6)7)136(216)166-91(32-22-25-52-145)122(202)161-90(31-21-24-51-144)124(204)169-98(60-82-37-43-86(187)44-38-82)129(209)167-96(56-71(2)3)127(207)159-76(11)115(195)157-77(12)116(196)180-112(74(8)9)137(217)174-103(140(220)221)57-72(4)5/h17-19,28-29,35-46,65,70-79,88-106,111-114,182-188H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(H2,147,189)(H,152,156)(H,155,199)(H,157,195)(H,158,200)(H,159,207)(H,160,203)(H,161,202)(H,162,208)(H,163,213)(H,164,201)(H,165,206)(H,166,216)(H,167,209)(H,168,205)(H,169,204)(H,170,215)(H,171,214)(H,172,218)(H,173,219)(H,174,217)(H,175,198)(H,176,210)(H,177,211)(H,178,190)(H,179,197)(H,180,196)(H,181,212)(H,191,192)(H,193,194)(H,220,221)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]PACAP27 from human VPAC2 receptor expressed in CHO cells |
J Med Chem 49: 7545-8 (2006)
Article DOI: 10.1021/jm0609059
BindingDB Entry DOI: 10.7270/Q2VD708R |
More data for this
Ligand-Target Pair | |
Vasoactive intestinal polypeptide receptor 2
(Homo sapiens (Human)) | BDBM50200210
(Ac-HSDAVFTDQYTRLRKQVAAKKYLQSIKQKRYC | CHEMBL440082)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C174H280N52O49S/c1-17-90(10)137(168(271)209-109(40-25-30-68-179)146(249)205-113(56-60-129(180)235)151(254)202-106(37-22-27-65-176)144(247)203-111(42-32-70-192-173(186)187)149(252)214-120(76-99-46-52-103(233)53-47-99)159(262)221-128(84-276)171(274)275)224-165(268)127(83-228)219-153(256)115(58-62-131(182)237)207-157(260)118(73-87(4)5)212-158(261)119(75-98-44-50-102(232)51-45-98)213-148(251)108(39-24-29-67-178)201-143(246)105(36-21-26-64-175)199-141(244)92(12)195-140(243)91(11)197-166(269)135(88(6)7)223-154(257)116(59-63-132(183)238)206-145(248)107(38-23-28-66-177)200-147(250)110(41-31-69-191-172(184)185)204-156(259)117(72-86(2)3)211-150(253)112(43-33-71-193-174(188)189)210-169(272)138(94(14)229)225-162(265)121(77-100-48-54-104(234)55-49-100)215-152(255)114(57-61-130(181)236)208-161(264)125(80-134(241)242)218-170(273)139(95(15)230)226-163(266)122(74-97-34-19-18-20-35-97)217-167(270)136(89(8)9)222-142(245)93(13)196-155(258)124(79-133(239)240)216-164(267)126(82-227)220-160(263)123(198-96(16)231)78-101-81-190-85-194-101/h18-20,34-35,44-55,81,85-95,105-128,135-139,227-230,232-234,276H,17,21-33,36-43,56-80,82-84,175-179H2,1-16H3,(H2,180,235)(H2,181,236)(H2,182,237)(H2,183,238)(H,190,194)(H,195,243)(H,196,258)(H,197,269)(H,198,231)(H,199,244)(H,200,250)(H,201,246)(H,202,254)(H,203,247)(H,204,259)(H,205,249)(H,206,248)(H,207,260)(H,208,264)(H,209,271)(H,210,272)(H,211,253)(H,212,261)(H,213,251)(H,214,252)(H,215,255)(H,216,267)(H,217,270)(H,218,273)(H,219,256)(H,220,263)(H,221,262)(H,222,245)(H,223,257)(H,224,268)(H,225,265)(H,226,266)(H,239,240)(H,241,242)(H,274,275)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t90-,91-,92-,93-,94+,95+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,135-,136-,137-,138-,139-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]PACAP27 from human VPAC2 receptor expressed in CHO cells |
J Med Chem 49: 7545-8 (2006)
Article DOI: 10.1021/jm0609059
BindingDB Entry DOI: 10.7270/Q2VD708R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at GST-tagged human FXR assessed as binding of receptor to cofactor by TRF method |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at human FXR assessed as ligand dependent binding of cofactor to the receptor-ligand complex by TRF method |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
ACS Med Chem Lett 4: 63-8 (2013)
Article DOI: 10.1021/ml300277t
BindingDB Entry DOI: 10.7270/Q2NP25R3 |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429145
(CHEMBL2336215)Show SMILES Cc1nn(C)c(Oc2ccc(C)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C23H25ClN4O2/c1-15-9-10-20(18(24)13-15)30-23-21(16(2)26-27(23)3)22(29)28-12-5-4-8-19(28)17-7-6-11-25-14-17/h6-7,9-11,13-14,19H,4-5,8,12H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.83E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429146
(CHEMBL2336214)Show SMILES Cc1nn(C)c(Oc2cc(Cl)ccc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-12-16(23)8-9-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429147
(CHEMBL2336213)Show SMILES Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-9-8-16(23)12-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 549 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429148
(CHEMBL2336212)Show SMILES Cc1nn(C)c(Oc2cccc(F)c2F)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H22F2N4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.18E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429137
(CHEMBL2336223)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 231 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429149
(CHEMBL2336210)Show SMILES Cc1nn(C)c(Oc2ccccc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H23ClN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.46E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429150
(CHEMBL2336209)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H23ClN4O2/c1-15-20(22(26(2)25-15)29-18-9-5-8-17(23)13-18)21(28)27-12-4-3-10-19(27)16-7-6-11-24-14-16/h5-9,11,13-14,19H,3-4,10,12H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429151
(CHEMBL2336208)Show SMILES Cc1nn(C)c(Oc2ccccc2F)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H23FN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429120
(CHEMBL2336239)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2F)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H22ClFN4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429121
(CHEMBL2336238)Show SMILES COc1cccc(c1)-n1nnc(C2CC2)c1C(=O)N(C)c1ccc(cc1)C#N Show InChI InChI=1S/C21H19N5O2/c1-25(16-10-6-14(13-22)7-11-16)21(27)20-19(15-8-9-15)23-24-26(20)17-4-3-5-18(12-17)28-2/h3-7,10-12,15H,8-9H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.5 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50428101
(CHEMBL2331648)Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50414955
(CHEMBL576138)Show SMILES CN(C(=O)c1c(C)onc1-c1ccccc1Cl)c1ccc(C)c(Cl)c1 Show InChI InChI=1S/C19H16Cl2N2O2/c1-11-8-9-13(10-16(11)21)23(3)19(24)17-12(2)25-22-18(17)14-6-4-5-7-15(14)20/h4-10H,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 23 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429122
(CHEMBL2336237)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C1CCOC1 Show InChI InChI=1S/C22H22Cl2N4O3/c1-14-19(22(27(2)26-14)31-18-7-3-6-17(23)20(18)24)21(29)28(16-8-10-30-13-16)12-15-5-4-9-25-11-15/h3-7,9,11,16H,8,10,12-13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429123
(CHEMBL2336236)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C1CC1 Show InChI InChI=1S/C21H20Cl2N4O2/c1-13-18(20(28)27(15-8-9-15)12-14-5-4-10-24-11-14)21(26(2)25-13)29-17-7-3-6-16(22)19(17)23/h3-7,10-11,15H,8-9,12H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 7.90 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429124
(CHEMBL2336235)Show SMILES CN(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl Show InChI InChI=1S/C19H18Cl2N4O2/c1-12-16(18(26)24(2)11-13-6-5-9-22-10-13)19(25(3)23-12)27-15-8-4-7-14(20)17(15)21/h4-10H,11H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429125
(CHEMBL2336234)Show SMILES CCC(C)N(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl Show InChI InChI=1S/C22H24Cl2N4O2/c1-5-14(2)28(13-16-8-7-11-25-12-16)21(29)19-15(3)26-27(4)22(19)30-18-10-6-9-17(23)20(18)24/h6-12,14H,5,13H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.40 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429126
(CHEMBL2336233)Show SMILES CC(C)N(Cc1ccc(C)nc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl Show InChI InChI=1S/C22H24Cl2N4O2/c1-13(2)28(12-16-10-9-14(3)25-11-16)21(29)19-15(4)26-27(5)22(19)30-18-8-6-7-17(23)20(18)24/h6-11,13H,12H2,1-5H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.20 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429127
(CHEMBL2331604)Show SMILES CC(C)N(Cc1cncs1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl Show InChI InChI=1S/C19H20Cl2N4O2S/c1-11(2)25(9-13-8-22-10-28-13)18(26)16-12(3)23-24(4)19(16)27-15-7-5-6-14(20)17(15)21/h5-8,10-11H,9H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429128
(CHEMBL2336232)Show SMILES CC(C)N(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl Show InChI InChI=1S/C21H22Cl2N4O2/c1-13(2)27(12-15-7-6-10-24-11-15)20(28)18-14(3)25-26(4)21(18)29-17-9-5-8-16(22)19(17)23/h5-11,13H,12H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.300 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429129
(CHEMBL2336231)Show SMILES CCN(Cc1cccnc1)C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl Show InChI InChI=1S/C20H20Cl2N4O2/c1-4-26(12-14-7-6-10-23-11-14)19(27)17-13(2)24-25(3)20(17)28-16-9-5-8-15(21)18(16)22/h5-11H,4,12H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.20 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429130
(CHEMBL2336230)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCn2cncc2C1 Show InChI InChI=1S/C18H17Cl2N5O2/c1-11-15(17(26)24-6-7-25-10-21-8-12(25)9-24)18(23(2)22-11)27-14-5-3-4-13(19)16(14)20/h3-5,8,10H,6-7,9H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429131
(CHEMBL2336229)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1Cc2cccnc2C1 Show InChI InChI=1S/C19H16Cl2N4O2/c1-11-16(18(26)25-9-12-5-4-8-22-14(12)10-25)19(24(2)23-11)27-15-7-3-6-13(20)17(15)21/h3-8H,9-10H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429132
(CHEMBL2336228)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1nccn1C Show InChI InChI=1S/C21H23Cl2N5O2/c1-13-17(21(27(3)25-13)30-16-9-6-7-14(22)18(16)23)20(29)28-11-5-4-8-15(28)19-24-10-12-26(19)2/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 6.40E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429133
(CHEMBL2336227)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1 Show InChI InChI=1S/C21H20Cl2N4O2/c1-13-18(20(28)27-11-5-8-16(27)14-6-4-10-24-12-14)21(26(2)25-13)29-17-9-3-7-15(22)19(17)23/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 393 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429134
(CHEMBL2336226)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccccc1C Show InChI InChI=1S/C24H25Cl2N3O2/c1-15-9-4-5-10-17(15)19-12-6-7-14-29(19)23(30)21-16(2)27-28(3)24(21)31-20-13-8-11-18(25)22(20)26/h4-5,8-11,13,19H,6-7,12,14H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429135
(CHEMBL2336225)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccncc1 Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-19(22(27(2)26-14)30-18-8-5-6-16(23)20(18)24)21(29)28-13-4-3-7-17(28)15-9-11-25-12-10-15/h5-6,8-12,17H,3-4,7,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.14E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429136
(CHEMBL2336224)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccccn1 Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-19(22(27(2)26-14)30-18-11-7-8-15(23)20(18)24)21(29)28-13-6-4-10-17(28)16-9-3-5-12-25-16/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 9.53E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429137
(CHEMBL2336223)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.68E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429138
(CHEMBL2336222)Show SMILES Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 6.80 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429139
(CHEMBL2336221)Show SMILES Cc1nn(C)c(Oc2cccnc2)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C21H23N5O2/c1-15-19(21(25(2)24-15)28-17-8-6-11-23-14-17)20(27)26-12-4-3-9-18(26)16-7-5-10-22-13-16/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429140
(CHEMBL2336220)Show SMILES Cc1nn(C)c(Oc2ccccc2)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H24N4O2/c1-16-20(22(25(2)24-16)28-18-10-4-3-5-11-18)21(27)26-14-7-6-12-19(26)17-9-8-13-23-15-17/h3-5,8-11,13,15,19H,6-7,12,14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 920 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429141
(CHEMBL2336219)Show SMILES Cc1nn(C)c(Oc2ccc(cc2)C(N)=O)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C23H25N5O3/c1-15-20(22(30)28-13-4-3-7-19(28)17-6-5-12-25-14-17)23(27(2)26-15)31-18-10-8-16(9-11-18)21(24)29/h5-6,8-12,14,19H,3-4,7,13H2,1-2H3,(H2,24,29) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429142
(CHEMBL2336218)Show SMILES COc1cccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c1 Show InChI InChI=1S/C23H26N4O3/c1-16-21(23(26(2)25-16)30-19-10-6-9-18(14-19)29-3)22(28)27-13-5-4-11-20(27)17-8-7-12-24-15-17/h6-10,12,14-15,20H,4-5,11,13H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.93E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429143
(CHEMBL2336217)Show SMILES Cc1nn(C)c(Oc2ccccc2C#N)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C23H23N5O2/c1-16-21(23(27(2)26-16)30-20-11-4-3-8-17(20)14-24)22(29)28-13-6-5-10-19(28)18-9-7-12-25-15-18/h3-4,7-9,11-12,15,19H,5-6,10,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.91E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429144
(CHEMBL2336216)Show SMILES Cc1nn(C)c(Oc2ccccc2C(F)(F)F)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C23H23F3N4O2/c1-15-20(21(31)30-13-6-5-10-18(30)16-8-7-12-27-14-16)22(29(2)28-15)32-19-11-4-3-9-17(19)23(24,25)26/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429145
(CHEMBL2336215)Show SMILES Cc1nn(C)c(Oc2ccc(C)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C23H25ClN4O2/c1-15-9-10-20(18(24)13-15)30-23-21(16(2)26-27(23)3)22(29)28-12-5-4-8-19(28)17-7-6-11-25-14-17/h6-7,9-11,13-14,19H,4-5,8,12H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 113 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429146
(CHEMBL2336214)Show SMILES Cc1nn(C)c(Oc2cc(Cl)ccc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-12-16(23)8-9-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.48E+3 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50429147
(CHEMBL2336213)Show SMILES Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1 Show InChI InChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-9-8-16(23)12-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP... |
Bioorg Med Chem Lett 23: 1407-11 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.076
BindingDB Entry DOI: 10.7270/Q2WQ054S |
More data for this
Ligand-Target Pair | |
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