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Compile Data Set for Download or QSAR

Found 3622 hits from Allergan Inc   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50252445
PNG
(CHEMBL4070855)
Show SMILES C[C@H]1[C@H](COc2ccc(F)cn2)CCCN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1/C22H24FN5O2/c1-15-5-7-20(28-25-9-10-26-28)19(12-15)22(29)27-11-3-4-17(16(27)2)14-30-21-8-6-18(23)13-24-21/h5-10,12-13,16-17H,3-4,11,14H2,1-2H3/t16-,17-/s2
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0.200n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-yl]sulfanylacetyl]pyrrolidine-2-carboxamide from recombinant hum...


Bioorg Med Chem Lett 27: 2825-2837 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM263346
PNG
(US9546162, 4)
Show SMILES OC(=O)c1ccc(CCc2cccc3CCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c23)cc1
Show InChI InChI=1S/C26H21F6NO2/c27-25(28,29)21-12-17(13-22(14-21)26(30,31)32)15-33-11-10-19-3-1-2-18(23(19)33)7-4-16-5-8-20(9-6-16)24(34)35/h1-3,5-6,8-9,12-14H,4,7,10-11,15H2,(H,34,35)
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0.300n/an/an/a 11n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
Cells were seeded at a density of 5×104 cells per well in Biocoat® Poly-D-lysine-coated black-wall, clear-bottom 96-well plates (Becton-Dickinson) an...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM263361
PNG
(US9546162, 19)
Show SMILES COc1cc(CO)cc(c1)S(=O)(=O)N1CCc2cccc(CCc3ccc(cc3)C(O)=O)c12
Show InChI InChI=1S/C25H25NO6S/c1-32-22-13-18(16-27)14-23(15-22)33(30,31)26-12-11-20-4-2-3-19(24(20)26)8-5-17-6-9-21(10-7-17)25(28)29/h2-4,6-7,9-10,13-15,27H,5,8,11-12,16H2,1H3,(H,28,29)
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0.400n/an/an/a 2n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
HEK-293 cells stably expressing the human or feline FP receptor, or EP1, EP2, or EP4 receptors were washed with TME buffer, scraped from the bottom o...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285708
PNG
(US10077289, Compound 16 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(OC)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C68H118N12O13/c1-26-49-64(88)74(18)46(17)63(87)75(19)51(33-38(4)5)60(84)73-54(41(10)11)67(91)76(20)50(32-37(2)3)59(83)70-44(15)58(82)71-45(16)62(86)77(21)52(34-39(6)7)65(89)78(22)53(35-40(8)9)66(90)79(23)55(42(12)13)68(92)80(24)56(61(85)72-49)57(81)43(14)28-27-29-47-30-31-48(93-25)36-69-47/h30-31,36-46,49-57,81H,26-29,32-35H2,1-25H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t43-,44-,45+,46-,49-,50-,51+,52-,53-,54-,55-,56-,57-/s2
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0.720n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238312
PNG
(US9394273, 1 | US9394273, 2)
Show SMILES OC(Cc1ccc2ccccc2c1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C28H28O4/c29-25(18-20-7-9-21-3-1-2-4-24(21)17-20)14-12-22-13-16-27(30)26(22)15-8-19-5-10-23(11-6-19)28(31)32/h1-7,9-12,14,17,22,25-26,29H,8,13,15-16,18H2,(H,31,32)/b14-12+/t22-,25?,26+/s2
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0.800n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM263357
PNG
(US9546162, 15)
Show SMILES COc1cccc(Cn2ccc3cccc(CCc4ccc(cc4)C(O)=O)c23)c1
Show InChI InChI=1S/C25H23NO3/c1-29-23-7-2-4-19(16-23)17-26-15-14-21-6-3-5-20(24(21)26)11-8-18-9-12-22(13-10-18)25(27)28/h2-7,9-10,12-16H,8,11,17H2,1H3,(H,27,28)
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0.800n/an/an/a 1n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
HEK-293 cells stably expressing the human or feline FP receptor, or EP1, EP2, or EP4 receptors were washed with TME buffer, scraped from the bottom o...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238319
PNG
(US9394273, 10 | US9394273, 8 | US9394273, 9)
Show SMILES OC(Cc1cccc(Br)c1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H25BrO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/s2
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1n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238322
PNG
(US9394273, 11 | US9394273, 12)
Show SMILES OC(Cc1cccc(c1)C(F)(F)F)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C25H25F3O4/c26-25(27,28)20-3-1-2-17(14-20)15-21(29)11-9-18-10-13-23(30)22(18)12-6-16-4-7-19(8-5-16)24(31)32/h1-5,7-9,11,14,18,21-22,29H,6,10,12-13,15H2,(H,31,32)/b11-9+/t18-,21?,22+/s2
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1n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238319
PNG
(US9394273, 10 | US9394273, 8 | US9394273, 9)
Show SMILES OC(Cc1cccc(Br)c1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H25BrO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/s2
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1n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50052882
PNG
(AGN-193080 | CHEMBL298936 | Imidazolidin-2-ylidene...)
Show SMILES Cc1c(ccc2OCCNc12)N=C1NCCN1
Show InChI InChI=1S/C12H16N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-3,13H,4-7H2,1H3,(H2,14,15,16)
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1.20n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...


J Med Chem 39: 3533-8 (1996)


Article DOI: 10.1021/jm960359r
BindingDB Entry DOI: 10.7270/Q2PC31GF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/s2
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US Patent
1.5n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285706
PNG
(US10077289, Compound 14 | [(2S,3R,4R)-7-(5-Fluoro-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(F)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C67H115FN12O12/c1-25-48-63(88)74(18)45(17)62(87)75(19)50(32-37(4)5)59(84)73-53(40(10)11)66(91)76(20)49(31-36(2)3)58(83)70-43(15)57(82)71-44(16)61(86)77(21)51(33-38(6)7)64(89)78(22)52(34-39(8)9)65(90)79(23)54(41(12)13)67(92)80(24)55(60(85)72-48)56(81)42(14)27-26-28-47-30-29-46(68)35-69-47/h29-30,35-45,48-56,81H,25-28,31-34H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t42-,43-,44+,45-,48-,49-,50+,51-,52-,53-,54-,55-,56-/s2
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1.5n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055832
PNG
((1H-Imidazol-2-yl)-(5-methyl-2,3-dihydro-benzo[1,4...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCOc12
Show InChI InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
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1.70n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50052880
PNG
(CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...)
Show SMILES Cc1c(ccc2nccnc12)N=C1NCCN1
Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)
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2n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238316
PNG
(US9394273, 5 | US9394273, 6)
Show SMILES OC(Cc1cccc(F)c1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H25FO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/s2
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2n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238318
PNG
(US9394273, 7)
Show SMILES OC(Cc1cccc(Cl)c1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H25ClO4/c25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b11-9+/t18-,21?,22+/s2
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2n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238336
PNG
(US9394273, 25 | US9394273, 26)
Show SMILES OC(Cc1cccc(F)c1F)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H24F2O4/c25-21-3-1-2-18(23(21)26)14-19(27)11-9-16-10-13-22(28)20(16)12-6-15-4-7-17(8-5-15)24(29)30/h1-5,7-9,11,16,19-20,27H,6,10,12-14H2,(H,29,30)/b11-9+/t16-,19?,20+/s2
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2n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM263366
PNG
(US9546162, 24)
Show SMILES COc1cc(CN2CCc3cc(F)cc(CCc4ccc(cc4)C(O)=O)c23)cc(OC)c1
Show InChI InChI=1S/C26H26FNO4/c1-31-23-11-18(12-24(15-23)32-2)16-28-10-9-21-14-22(27)13-20(25(21)28)8-5-17-3-6-19(7-4-17)26(29)30/h3-4,6-7,11-15H,5,8-10,16H2,1-2H3,(H,29,30)
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2n/an/an/a 2n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
Cells were seeded at a density of 5×104 cells per well in Biocoat® Poly-D-lysine-coated black-wall, clear-bottom 96-well plates (Becton-Dickinson) an...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM263343
PNG
(US9546162, 1)
Show SMILES OC(=O)c1ccc(CCc2cccc3CCN(Cc4cccc(F)c4)c23)cc1
Show InChI InChI=1S/C24H22FNO2/c25-22-6-1-3-18(15-22)16-26-14-13-20-5-2-4-19(23(20)26)10-7-17-8-11-21(12-9-17)24(27)28/h1-6,8-9,11-12,15H,7,10,13-14,16H2,(H,27,28)
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2n/an/an/an/an/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
HEK-293 cells stably expressing the human or feline FP receptor, or EP1, EP2, or EP4 receptors were washed with TME buffer, scraped from the bottom o...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM263347
PNG
(US9546162, 5)
Show SMILES COc1cc(CO)cc(CN2CCc3cccc(CCc4ccc(cc4)C(O)=O)c23)c1
Show InChI InChI=1S/C26H27NO4/c1-31-24-14-19(13-20(15-24)17-28)16-27-12-11-22-4-2-3-21(25(22)27)8-5-18-6-9-23(10-7-18)26(29)30/h2-4,6-7,9-10,13-15,28H,5,8,11-12,16-17H2,1H3,(H,29,30)
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2n/an/an/a 11n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
HEK-293 cells stably expressing the human or feline FP receptor, or EP1, EP2, or EP4 receptors were washed with TME buffer, scraped from the bottom o...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50052880
PNG
(CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...)
Show SMILES Cc1c(ccc2nccnc12)N=C1NCCN1
Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)
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2n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...


J Med Chem 39: 3533-8 (1996)


Article DOI: 10.1021/jm960359r
BindingDB Entry DOI: 10.7270/Q2PC31GF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285715
PNG
(US10077289, Compound 23 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnn2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C66H117N13O12/c1-26-47-62(87)72(18)45(17)61(86)73(19)49(33-37(4)5)58(83)71-52(40(10)11)65(90)74(20)48(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)75(21)50(34-38(6)7)63(88)76(22)51(35-39(8)9)64(89)77(23)53(41(12)13)66(91)78(24)54(59(84)70-47)55(80)42(14)28-27-29-46-30-31-67-79(46)25/h30-31,36-45,47-55,80H,26-29,32-35H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43-,44+,45-,47-,48-,49+,50-,51-,52-,53-,54-,55-/s2
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2.10n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285710
PNG
(US10077289, Compound 18 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cnccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C66H115N13O12/c1-25-47-62(87)73(18)45(17)61(86)74(19)49(32-37(4)5)58(83)72-52(40(10)11)65(90)75(20)48(31-36(2)3)57(82)69-43(15)56(81)70-44(16)60(85)76(21)50(33-38(6)7)63(88)77(22)51(34-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)71-47)55(80)42(14)27-26-28-46-35-67-29-30-68-46/h29-30,35-45,47-55,80H,25-28,31-34H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t42-,43-,44+,45-,47-,48-,49+,50-,51-,52-,53-,54-,55-/s2
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2.20n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285701
PNG
(US10077289, Compound 9 | [(2S,3R,4R)-1-(1H-Benzimi...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C67H113N13O12/c1-25-45-63(88)74(18)44(17)62(87)75(19)49(31-36(4)5)59(84)73-53(39(10)11)66(91)76(20)48(30-35(2)3)58(83)68-42(15)57(82)69-43(16)61(86)77(21)50(32-37(6)7)64(89)78(22)51(33-38(8)9)65(90)79(23)54(40(12)13)67(92)80(24)55(60(85)72-45)56(81)41(14)34-52-70-46-28-26-27-29-47(46)71-52/h26-29,35-45,48-51,53-56,81H,25,30-34H2,1-24H3,(H,68,83)(H,69,82)(H,70,71)(H,72,85)(H,73,84)/t41-,42-,43+,44-,45-,48-,49+,50-,51-,53-,54-,55-,56-/s2
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2.30n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285707
PNG
(US10077289, Compound 15 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(34-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(33-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(35-39(6)7)64(88)77(22)52(36-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)27-26-28-47-29-31-68-32-30-47/h29-32,37-46,48-56,80H,25-28,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44-,45+,46-,48-,49-,50+,51-,52-,53-,54-,55-,56-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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2.70n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50021812
PNG
(2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-...)
Show SMILES Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
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2.90n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...


J Med Chem 39: 3533-8 (1996)


Article DOI: 10.1021/jm960359r
BindingDB Entry DOI: 10.7270/Q2PC31GF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM263343
PNG
(US9546162, 1)
Show SMILES OC(=O)c1ccc(CCc2cccc3CCN(Cc4cccc(F)c4)c23)cc1
Show InChI InChI=1S/C24H22FNO2/c25-22-6-1-3-18(15-22)16-26-14-13-20-5-2-4-19(23(20)26)10-7-17-8-11-21(12-9-17)24(27)28/h1-6,8-9,11-12,15H,7,10,13-14,16H2,(H,27,28)
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3n/an/an/a 7.20n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
HEK-293 cells stably expressing the human or feline FP receptor, or EP1, EP2, or EP4 receptors were washed with TME buffer, scraped from the bottom o...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238330
PNG
(US9394273, 19 | US9394273, 20)
Show SMILES OC(Cc1ccc(F)cc1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H25FO4/c25-20-10-3-17(4-11-20)15-21(26)12-8-18-9-14-23(27)22(18)13-5-16-1-6-19(7-2-16)24(28)29/h1-4,6-8,10-12,18,21-22,26H,5,9,13-15H2,(H,28,29)/b12-8+/t18-,21?,22+/s2
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3n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238334
PNG
(US9394273, 23 | US9394273, 24)
Show SMILES OC(Cc1ccc(F)c(F)c1)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H24F2O4/c25-21-11-4-16(14-22(21)26)13-19(27)9-7-17-8-12-23(28)20(17)10-3-15-1-5-18(6-2-15)24(29)30/h1-2,4-7,9,11,14,17,19-20,27H,3,8,10,12-13H2,(H,29,30)/b9-7+/t17-,19?,20+/s2
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3n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM263363
PNG
(US9546162, 21)
Show SMILES COc1cccc(CN2CCc3cccc(CCc4ccc(cc4)C(O)=O)c23)c1
Show InChI InChI=1S/C25H25NO3/c1-29-23-7-2-4-19(16-23)17-26-15-14-21-6-3-5-20(24(21)26)11-8-18-9-12-22(13-10-18)25(27)28/h2-7,9-10,12-13,16H,8,11,14-15,17H2,1H3,(H,27,28)
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23n/an/an/an/an/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
Cells were seeded at a density of 5×104 cells per well in Biocoat® Poly-D-lysine-coated black-wall, clear-bottom 96-well plates (Becton-Dickinson) an...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM263357
PNG
(US9546162, 15)
Show SMILES COc1cccc(Cn2ccc3cccc(CCc4ccc(cc4)C(O)=O)c23)c1
Show InChI InChI=1S/C25H23NO3/c1-29-23-7-2-4-19(16-23)17-26-15-14-21-6-3-5-20(24(21)26)11-8-18-9-12-22(13-10-18)25(27)28/h2-7,9-10,12-16H,8,11,17H2,1H3,(H,27,28)
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3n/an/an/a 11n/an/a7.4n/a



Allergan Inc

US Patent


Assay Description
HEK-293 cells stably expressing the human or feline FP receptor, or EP1, EP2, or EP4 receptors were washed with TME buffer, scraped from the bottom o...


US Patent US9546162 (2017)


Article DOI: 10.1021/jm049354h
BindingDB Entry DOI: 10.7270/Q2P55QHV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285725
PNG
(US10077289, Compound 33 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COC)N(C)C1=O)C(C)C
Show InChI InChI=1/C68H118N12O13/c1-25-48-63(87)78(21)53(37-93-24)66(90)74(17)50(34-39(4)5)60(84)73-54(42(10)11)67(91)75(18)49(33-38(2)3)59(83)70-45(15)58(82)71-46(16)62(86)76(19)51(35-40(6)7)64(88)77(20)52(36-41(8)9)65(89)79(22)55(43(12)13)68(92)80(23)56(61(85)72-48)57(81)44(14)27-26-28-47-29-31-69-32-30-47/h29-32,38-46,48-57,81H,25-28,33-37H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45-,46+,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-/s2
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3.10n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285726
PNG
(US10077289, Compound 34 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C1=O)C(C)C
Show InChI InChI=1/C67H116N12O13/c1-24-47-62(87)77(21)52(36-80)65(90)73(17)49(33-38(4)5)59(84)72-53(41(10)11)66(91)74(18)48(32-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)75(19)50(34-39(6)7)63(88)76(20)51(35-40(8)9)64(89)78(22)54(42(12)13)67(92)79(23)55(60(85)71-47)56(81)43(14)28-27-30-46-29-25-26-31-68-46/h25-26,29,31,37-45,47-56,80-81H,24,27-28,30,32-36H2,1-23H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44-,45+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285713
PNG
(US10077289, Compound 21 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cccnn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C66H115N13O12/c1-25-47-62(87)73(18)45(17)61(86)74(19)49(33-37(4)5)58(83)71-52(40(10)11)65(90)75(20)48(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(21)50(34-38(6)7)63(88)77(22)51(35-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)70-47)55(80)42(14)28-26-29-46-30-27-31-67-72-46/h27,30-31,36-45,47-55,80H,25-26,28-29,32-35H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43-,44+,45-,47-,48-,49+,50-,51-,52-,53-,54-,55-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285714
PNG
(US10077289, Compound 22 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ncccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C66H115N13O12/c1-25-46-62(87)73(18)45(17)61(86)74(19)48(33-37(4)5)58(83)72-52(40(10)11)65(90)75(20)47(32-36(2)3)57(82)69-43(15)56(81)70-44(16)60(85)76(21)49(34-38(6)7)63(88)77(22)50(35-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)71-46)55(80)42(14)28-26-29-51-67-30-27-31-68-51/h27,30-31,36-50,52-55,80H,25-26,28-29,32-35H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t42-,43-,44+,45-,46-,47-,48+,49-,50-,52-,53-,54-,55-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285705
PNG
(US10077289, Compound 13 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2csc(C)n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C66H116N12O12S/c1-26-47-62(86)72(19)44(17)61(85)73(20)49(31-36(4)5)58(82)71-52(39(10)11)65(89)74(21)48(30-35(2)3)57(81)67-42(15)56(80)68-43(16)60(84)75(22)50(32-37(6)7)63(87)76(23)51(33-38(8)9)64(88)77(24)53(40(12)13)66(90)78(25)54(59(83)70-47)55(79)41(14)28-27-29-46-34-91-45(18)69-46/h34-44,47-55,79H,26-33H2,1-25H3,(H,67,81)(H,68,80)(H,70,83)(H,71,82)/t41-,42-,43+,44-,47-,48-,49+,50-,51-,52-,53-,54-,55-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285716
PNG
(US10077289, Compound 24 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ncco2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C65H114N12O13/c1-25-45-61(85)71(18)44(17)60(84)72(19)47(32-36(4)5)57(81)70-51(39(10)11)64(88)73(20)46(31-35(2)3)56(80)67-42(15)55(79)68-43(16)59(83)74(21)48(33-37(6)7)62(86)75(22)49(34-38(8)9)63(87)76(23)52(40(12)13)65(89)77(24)53(58(82)69-45)54(78)41(14)27-26-28-50-66-29-30-90-50/h29-30,35-49,51-54,78H,25-28,31-34H2,1-24H3,(H,67,80)(H,68,79)(H,69,82)(H,70,81)/t41-,42-,43+,44-,45-,46-,47+,48-,49-,51-,52-,53-,54-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285717
PNG
(US10077289, Compound 25 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccn(C)n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(33-37(4)5)58(83)70-52(40(10)11)65(90)75(21)48(32-36(2)3)57(82)67-43(15)56(81)68-44(16)60(85)76(22)50(34-38(6)7)63(88)77(23)51(35-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)69-47)55(80)42(14)28-27-29-46-30-31-72(18)71-46/h30-31,36-45,47-55,80H,26-29,32-35H2,1-25H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/t42-,43-,44+,45-,47-,48-,49+,50-,51-,52-,53-,54-,55-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285704
PNG
(US10077289, Compound 12 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(34-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(33-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(35-39(6)7)64(88)77(22)52(36-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)29-28-31-47-30-26-27-32-68-47/h26-27,30,32,37-46,48-56,80H,25,28-29,31,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44-,45+,46-,48-,49-,50+,51-,52-,53-,54-,55-,56-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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3.80n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...


J Med Chem 39: 3533-8 (1996)


Article DOI: 10.1021/jm960359r
BindingDB Entry DOI: 10.7270/Q2PC31GF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Alpha-2A adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285709
PNG
(US10077289, Compound 17 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnc(C)c2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C68H118N12O12/c1-26-49-64(88)74(19)47(18)63(87)75(20)51(33-38(4)5)60(84)73-54(41(10)11)67(91)76(21)50(32-37(2)3)59(83)70-45(16)58(82)71-46(17)62(86)77(22)52(34-39(6)7)65(89)78(23)53(35-40(8)9)66(90)79(24)55(42(12)13)68(92)80(25)56(61(85)72-49)57(81)43(14)28-27-29-48-30-31-69-44(15)36-48/h30-31,36-43,45-47,49-57,81H,26-29,32-35H2,1-25H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t43-,45-,46+,47-,49-,50-,51+,52-,53-,54-,55-,56-,57-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285720
PNG
(US10077289, Compound 28 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C68H118N12O12/c1-25-49-64(88)74(18)47(17)63(87)75(19)51(35-39(4)5)60(84)73-54(42(10)11)67(91)76(20)50(34-38(2)3)59(83)70-45(15)58(82)71-46(16)62(86)77(21)52(36-40(6)7)65(89)78(22)53(37-41(8)9)66(90)79(23)55(43(12)13)68(92)80(24)56(61(85)72-49)57(81)44(14)30-26-27-31-48-32-28-29-33-69-48/h28-29,32-33,38-47,49-57,81H,25-27,30-31,34-37H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45-,46+,47-,49-,50-,51+,52-,53-,54-,55-,56-,57-/s2
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Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM238332
PNG
(US9394273, 21 | US9394273, 22)
Show SMILES OC(Cc1ccccc1F)\C=C\[C@H]1CCC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1/C24H25FO4/c25-22-4-2-1-3-19(22)15-20(26)12-10-17-11-14-23(27)21(17)13-7-16-5-8-18(9-6-16)24(28)29/h1-6,8-10,12,17,20-21,26H,7,11,13-15H2,(H,28,29)/b12-10+/t17-,20?,21+/s2
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4n/an/an/an/an/an/an/an/a



Allergan Inc

US Patent


Assay Description
The cell homogenate was centrifuged at 19000 r.p.m. for 20 min at 4° C. using a Beckman Ti-60 rotor. The resultant pellet was resuspended in TME buf...


US Patent US9394273 (2016)


BindingDB Entry DOI: 10.7270/Q2SJ1JGJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285697
PNG
(US10077289, Compound 5 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2Cc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C69H116N14O12/c1-25-49-65(91)76(18)47(17)64(90)77(19)51(33-39(4)5)61(87)75-55(42(10)11)68(94)78(20)50(32-38(2)3)60(86)72-45(15)59(85)73-46(16)63(89)79(21)52(34-40(6)7)66(92)80(22)53(35-41(8)9)67(93)81(23)56(43(12)13)69(95)82(24)57(62(88)74-49)58(84)44(14)36-54-71-30-31-83(54)37-48-28-26-27-29-70-48/h26-31,38-47,49-53,55-58,84H,25,32-37H2,1-24H3,(H,72,86)(H,73,85)(H,74,88)(H,75,87)/t44-,45-,46+,47-,49-,50-,51+,52-,53-,55-,56-,57-,58-/s2
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4.10n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285727
PNG
(US10077289, Compound 35 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SC)N(C)C1=O)C(C)C
Show InChI InChI=1/C67H116N12O12S/c1-25-47-61(86)79(23)67(92-24)66(91)74(18)49(34-38(4)5)58(83)72-52(41(10)11)64(89)73(17)48(33-37(2)3)57(82)69-44(15)56(81)70-45(16)60(85)75(19)50(35-39(6)7)62(87)76(20)51(36-40(8)9)63(88)77(21)53(42(12)13)65(90)78(22)54(59(84)71-47)55(80)43(14)29-28-31-46-30-26-27-32-68-46/h26-27,30,32,37-45,47-55,67,80H,25,28-29,31,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44-,45+,47-,48-,49+,50-,51-,52-,53-,54-,55-,67-/s2
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4.40n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285693
PNG
(US10077289, Compound 2 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN2CCOCC2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C69H122N14O13/c1-25-49-65(91)75(18)48(17)64(90)76(19)51(35-40(4)5)61(87)74-55(43(10)11)68(94)77(20)50(34-39(2)3)60(86)71-46(15)59(85)72-47(16)63(89)78(21)52(36-41(6)7)66(92)79(22)53(37-42(8)9)67(93)80(23)56(44(12)13)69(95)81(24)57(62(88)73-49)58(84)45(14)38-54-70-26-27-83(54)29-28-82-30-32-96-33-31-82/h26-27,39-53,55-58,84H,25,28-38H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/t45-,46-,47+,48-,49-,50-,51+,52-,53-,55-,56-,57-,58-/s2
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4.60n/an/an/an/an/an/a7.8n/a



Allergan Inc

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50021812
PNG
(2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-...)
Show SMILES Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Show InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
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Article
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4.80n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ...


J Med Chem 39: 3533-8 (1996)


Article DOI: 10.1021/jm960359r
BindingDB Entry DOI: 10.7270/Q2PC31GF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055835
PNG
((4-tert-Butyl-3-methoxy-2,6-dimethyl-phenyl)-(1H-i...)
Show SMILES COc1c(C)c(Nc2ncc[nH]2)c(C)cc1C(C)(C)C
Show InChI InChI=1S/C16H23N3O/c1-10-9-12(16(3,4)5)14(20-6)11(2)13(10)19-15-17-7-8-18-15/h7-9H,1-6H3,(H2,17,18,19)
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4.90n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
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