Found 404 hits with Last Name = 'sakamoto' 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 |
|---|
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460003
(CHEMBL4224835)Show SMILES CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CO)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)C1CCNCC1)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(O)=O |r,wU:117.121,147.152,167.172,56.57,63.64,92.95,19.18,28.29,70.72,wD:109.113,140.148,141.147,158.163,178.183,66.68,81.83,22.25,(51.58,-3.44,;50.25,-4.23,;48.91,-3.49,;47.58,-4.29,;46.24,-3.55,;44.92,-4.35,;43.56,-3.61,;42.23,-4.41,;40.89,-3.67,;39.55,-4.46,;38.21,-3.73,;36.88,-4.51,;35.54,-3.78,;34.23,-4.58,;32.88,-3.84,;31.53,-4.63,;31.58,-6.19,;30.19,-3.89,;28.87,-4.69,;27.51,-3.94,;26.21,-4.75,;24.85,-3.99,;24.82,-2.44,;26.15,-1.65,;27.49,-2.4,;23.47,-1.69,;23.45,-.14,;22.14,-2.48,;20.79,-1.73,;19.46,-2.52,;18.1,-1.77,;16.78,-2.57,;16.8,-4.11,;15.43,-1.81,;14.1,-2.61,;12.75,-1.85,;11.42,-2.65,;10.08,-1.89,;8.75,-2.69,;7.4,-1.94,;6.08,-2.73,;6.1,-4.27,;7.46,-5.01,;7.49,-6.57,;8.85,-7.31,;8.88,-8.86,;10.25,-9.6,;10.28,-11.15,;11.64,-11.9,;12.96,-11.09,;11.66,-13.44,;13.02,-14.18,;13.05,-15.73,;14.41,-16.48,;15.74,-15.68,;14.45,-18.01,;15.99,-18.14,;16.88,-16.89,;18.41,-17.04,;16.63,-19.54,;15.75,-20.8,;18.16,-19.69,;19.17,-18.53,;20.58,-19.14,;21.92,-18.36,;20.44,-20.67,;18.94,-21.01,;18.33,-22.42,;16.8,-22.6,;19.25,-23.65,;20.78,-23.47,;21.39,-22.06,;22.92,-21.88,;23.53,-20.47,;25.06,-20.29,;25.67,-18.88,;27.2,-18.7,;24.75,-17.64,;21.7,-24.72,;21.08,-26.13,;23.23,-24.55,;24.14,-25.78,;23.53,-27.19,;24.44,-28.44,;23.82,-29.84,;24.73,-31.08,;26.27,-30.91,;26.88,-29.49,;25.97,-28.25,;25.67,-25.61,;26.28,-24.2,;26.59,-26.85,;28.12,-26.67,;28.73,-25.26,;30.26,-25.09,;31.17,-26.33,;32.71,-26.16,;33.32,-24.75,;32.4,-23.51,;30.87,-23.67,;29.03,-27.91,;28.42,-29.33,;30.56,-27.73,;31.47,-28.97,;32.8,-28.19,;32.81,-29.73,;30.85,-30.39,;29.33,-30.56,;31.77,-31.63,;31.15,-33.04,;29.62,-33.21,;29,-34.62,;27.47,-34.79,;29.92,-35.86,;32.06,-34.28,;31.44,-35.69,;33.59,-34.11,;34.51,-35.35,;36.03,-35.18,;36.65,-33.77,;38.18,-33.6,;38.8,-32.19,;40.33,-32.02,;40.95,-30.61,;40.03,-29.37,;42.48,-30.44,;43.38,-31.68,;44.9,-31.51,;45.53,-30.11,;44.62,-28.86,;43.08,-29.03,;33.89,-36.76,;32.36,-36.93,;34.8,-38,;34.18,-39.41,;32.96,-40.34,;32.76,-38.81,;35.09,-40.65,;34.48,-42.06,;36.63,-40.49,;37.54,-41.72,;36.92,-43.14,;35.38,-43.3,;37.83,-44.38,;39.07,-41.56,;39.68,-40.14,;39.97,-42.8,;41.5,-42.63,;42.13,-41.23,;43.66,-41.06,;44.28,-39.65,;45.81,-39.49,;46.43,-38.08,;47.97,-37.91,;45.53,-36.84,;42.41,-43.88,;41.79,-45.29,;43.94,-43.71,;44.85,-44.96,;44.23,-46.36,;42.7,-46.53,;42.08,-47.94,;40.55,-48.1,;42.98,-49.18,;46.38,-44.79,;47.01,-43.38,;47.29,-46.03,;48.82,-45.87,;49.45,-44.46,;50.98,-44.3,;51.6,-42.89,;53.13,-42.72,;53.75,-41.31,;55.28,-41.15,;52.84,-40.07,;49.73,-47.11,;49.11,-48.52,;51.26,-46.95,;52.17,-48.19,;51.55,-49.6,;52.46,-50.84,;51.83,-52.24,;52.73,-53.48,;54.26,-53.32,;54.89,-51.92,;53.98,-50.66,;53.7,-48.03,;54.61,-49.27,;54.32,-46.62,;20.76,-.18,;22.1,.63,;19.41,.58,)| Show InChI InChI=1S/C128H221N33O31/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-41-102(167)146-75-84-42-44-85(45-43-84)109(173)153-93(121(185)186)47-49-103(168)140-58-31-64-189-66-68-191-69-67-190-65-32-59-141-104(169)78-192-79-105(170)147-98(77-162)120(184)161-76-87(164)73-99(161)118(182)151-89(39-29-56-144-125(134)135)112(176)155-95(72-83-50-60-138-61-51-83)114(178)156-96(71-82-35-23-20-24-36-82)117(181)160-127(3,4)122(187)157-97(74-101(130)166)115(179)149-91(37-26-27-54-142-108(172)86-52-62-139-63-53-86)116(180)159-128(5,6)123(188)158-106(80(2)163)119(183)152-90(40-30-57-145-126(136)137)110(174)150-92(46-48-100(129)165)113(177)148-88(38-28-55-143-124(132)133)111(175)154-94(107(131)171)70-81-33-21-19-22-34-81/h50-51,60-61,80-82,84-99,106,139,162-164H,7-49,52-59,62-79H2,1-6H3,(H2,129,165)(H2,130,166)(H2,131,171)(H,140,168)(H,141,169)(H,142,172)(H,146,167)(H,147,170)(H,148,177)(H,149,179)(H,150,174)(H,151,182)(H,152,183)(H,153,173)(H,154,175)(H,155,176)(H,156,178)(H,157,187)(H,158,188)(H,159,180)(H,160,181)(H,185,186)(H4,132,133,143)(H4,134,135,144)(H4,136,137,145)/t80-,84-,85-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,106+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460001
(CHEMBL4226347)Show SMILES CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(O)=O |r,wU:19.18,28.29,60.61,69.69,155.160,175.180,128.132,122.125,87.88,109.112,wD:22.25,73.74,148.156,149.155,166.171,186.191,120.122,98.100,(57.36,-43.73,;56.04,-42.9,;56.1,-41.37,;54.78,-40.54,;54.84,-39.01,;53.54,-38.19,;53.58,-36.65,;52.27,-35.83,;52.32,-34.29,;51.02,-33.46,;51.06,-31.93,;49.76,-31.1,;49.81,-29.57,;48.5,-28.76,;48.55,-27.22,;47.24,-26.37,;45.87,-27.13,;47.3,-24.84,;45.99,-24.02,;46.04,-22.48,;44.73,-21.68,;44.79,-20.13,;46.16,-19.4,;47.47,-20.23,;47.41,-21.77,;46.23,-17.85,;47.6,-17.13,;44.92,-17.03,;44.98,-15.48,;43.67,-14.65,;43.73,-13.11,;42.42,-12.28,;41.05,-13,;42.49,-10.75,;41.18,-9.91,;41.24,-8.36,;39.93,-7.54,;40,-6,;38.69,-5.18,;38.75,-3.63,;37.45,-2.81,;36.08,-3.52,;36.03,-5.08,;34.66,-5.8,;34.61,-7.35,;33.24,-8.08,;33.19,-9.63,;31.82,-10.37,;31.77,-11.91,;33.09,-12.73,;30.41,-12.64,;30.36,-14.18,;28.99,-14.9,;28.94,-16.45,;30.25,-17.27,;27.58,-17.18,;27.53,-18.71,;26.17,-19.44,;26.12,-20.98,;24.77,-21.71,;23.46,-20.89,;23.51,-19.35,;22.1,-21.62,;20.79,-20.8,;22.05,-23.16,;23.35,-23.98,;23.29,-25.52,;21.93,-26.23,;21.86,-27.77,;20.5,-28.48,;19.2,-27.67,;17.84,-28.38,;17.77,-29.92,;16.54,-27.55,;15.17,-28.27,;15.11,-29.81,;13.75,-30.52,;16.41,-30.63,;16.6,-26.01,;15.3,-25.19,;13.94,-25.91,;15.36,-23.65,;15.94,-22.22,;16.88,-23.44,;14.06,-22.83,;12.7,-23.55,;12.65,-25.09,;11.4,-22.73,;11.46,-21.19,;12.82,-20.47,;14.12,-21.3,;15.49,-20.58,;15.54,-19.04,;14.24,-18.22,;12.87,-18.93,;10.04,-23.44,;8.73,-22.62,;8.79,-21.09,;7.37,-23.34,;7.31,-24.88,;8.62,-25.7,;8.55,-27.24,;9.85,-28.06,;11.22,-27.34,;11.27,-25.8,;9.97,-24.98,;6.07,-22.52,;4.71,-23.24,;4.65,-24.78,;3.4,-22.41,;3.45,-20.87,;4.81,-20.15,;4.87,-18.61,;6.23,-17.89,;7.53,-18.71,;8.9,-17.99,;7.48,-20.25,;2.04,-23.14,;.73,-22.32,;-.63,-23.05,;.79,-20.78,;2.07,-19.92,;1.64,-18.45,;2.6,-17.23,;.1,-18.39,;-.42,-19.84,;-1.9,-20.26,;-2.27,-21.75,;-3.02,-19.19,;-2.64,-17.7,;-1.16,-17.28,;-4.49,-19.62,;-5.6,-18.55,;-5.23,-17.06,;-7.08,-18.97,;-7.6,-20.42,;-9.14,-20.37,;-9.57,-18.88,;-8.29,-18.03,;20.44,-30.02,;19.08,-30.73,;21.74,-30.85,;21.68,-32.38,;20.88,-33.7,;20.13,-32.34,;22.98,-33.21,;22.92,-34.75,;24.35,-32.5,;25.65,-33.32,;25.59,-34.86,;24.21,-35.58,;26.88,-35.69,;27.01,-32.61,;27.07,-31.07,;28.31,-33.44,;29.67,-32.73,;29.74,-31.19,;31.11,-30.48,;31.18,-28.94,;32.54,-28.23,;32.61,-26.69,;33.98,-25.98,;31.31,-25.86,;30.97,-33.55,;30.9,-35.09,;32.34,-32.84,;33.64,-33.67,;33.57,-35.21,;32.2,-35.92,;32.13,-37.46,;30.77,-38.17,;33.43,-38.29,;35,-32.96,;35.07,-31.42,;36.3,-33.79,;37.67,-33.08,;37.74,-31.54,;39.1,-30.83,;39.17,-29.29,;40.54,-28.58,;40.6,-27.04,;41.97,-26.33,;39.3,-26.21,;38.97,-33.91,;38.9,-35.44,;40.33,-33.2,;41.63,-34.02,;41.56,-35.56,;42.86,-36.39,;42.78,-37.92,;44.07,-38.75,;45.44,-38.05,;45.52,-36.51,;44.22,-35.67,;43,-33.31,;44.29,-34.14,;43.06,-31.77,;46.35,-14.76,;47.67,-15.58,;46.41,-13.21,)| Show InChI InChI=1S/C132H226N36O32/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-44-105(174)152-75-86-45-47-87(48-46-86)111(179)159-95(125(193)194)50-52-106(175)145-60-33-64-197-66-68-199-69-67-198-65-34-61-147-108(177)80-200-79-107(176)146-55-28-26-39-89(133)112(180)148-56-29-27-40-93(120(188)166-132(5,6)127(196)165-109(82(2)170)123(191)158-92(43-32-59-151-130(141)142)113(181)156-94(49-51-103(134)172)116(184)154-90(41-30-57-149-128(137)138)114(182)160-96(110(136)178)70-83-35-21-19-22-36-83)155-118(186)99(74-104(135)173)164-126(195)131(3,4)167-121(189)98(71-84-37-23-20-24-38-84)162-117(185)97(72-85-53-62-143-63-54-85)161-115(183)91(42-31-58-150-129(139)140)157-122(190)102-73-88(171)77-168(102)124(192)101(78-169)163-119(187)100-76-144-81-153-100/h53-54,62-63,76,81-84,86-99,101-102,109,169-171H,7-52,55-61,64-75,77-80,133H2,1-6H3,(H2,134,172)(H2,135,173)(H2,136,178)(H,144,153)(H,145,175)(H,146,176)(H,147,177)(H,148,180)(H,152,174)(H,154,184)(H,155,186)(H,156,181)(H,157,190)(H,158,191)(H,159,179)(H,160,182)(H,161,183)(H,162,185)(H,163,187)(H,164,195)(H,165,196)(H,166,188)(H,167,189)(H,193,194)(H4,137,138,149)(H4,139,140,150)(H4,141,142,151)/t82-,86-,87-,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,101+,102-,109+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
B-cell lymphoma 6 protein
(Homo sapiens) | BDBM50260529
(CHEMBL4077626)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C83H121N21O20S/c1-10-44(6)67(102-76(118)62(38-65(109)110)99-79(121)68(45(7)106)103-75(117)59(35-47-25-27-50(108)28-26-47)96-74(116)61(37-49-40-91-54-21-14-12-19-52(49)54)97-72(114)58(34-42(2)3)92-46(8)107)78(120)95-55(22-15-30-88-82(84)85)69(111)94-57(29-33-125-9)70(112)100-63(41-105)77(119)98-60(36-48-39-90-53-20-13-11-18-51(48)53)73(115)93-56(23-16-31-89-83(86)87)71(113)101-66(43(4)5)80(122)104-32-17-24-64(104)81(123)124/h11-14,18-21,25-28,39-40,42-45,55-64,66-68,90-91,105-106,108H,10,15-17,22-24,29-38,41H2,1-9H3,(H,92,107)(H,93,115)(H,94,111)(H,95,120)(H,96,116)(H,97,114)(H,98,119)(H,99,121)(H,100,112)(H,101,113)(H,102,118)(H,103,117)(H,109,110)(H,123,124)(H4,84,85,88)(H4,86,87,89)/t44-,45+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Inhibition of C-terminal biotin-labelled BCoR (Arg498 to 514Pro residues) binding to recombinant FLAG-tagged BCL6 BTB (5 to 129 residues) (unknown or... |
Bioorg Med Chem 25: 4876-4886 (2017)
Article DOI: 10.1016/j.bmc.2017.07.037
BindingDB Entry DOI: 10.7270/Q2G44SR7 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50459998
(CHEMBL4226958)Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:61.61,54.53,21.21,103.104,13.13,167.172,187.192,153.157,147.150,112.113,134.137,wD:58.57,95.96,3.168,1.1,178.183,198.203,145.147,123.125,(36.3,-35.18,;37.62,-34.39,;38.97,-35.14,;37.6,-32.85,;36.25,-32.1,;34.93,-32.88,;34.95,-34.42,;33.58,-32.13,;32.86,-33.49,;32.04,-32.18,;33.56,-30.6,;32.22,-29.85,;30.89,-30.63,;32.19,-28.31,;33.51,-27.52,;33.49,-25.98,;34.81,-25.19,;34.79,-23.65,;33.44,-22.91,;33.39,-21.37,;32.03,-20.64,;34.7,-20.56,;34.66,-19.02,;36.06,-21.29,;37.37,-20.48,;37.32,-18.94,;38.63,-18.13,;38.59,-16.59,;39.9,-15.78,;41.26,-16.52,;39.85,-14.24,;41.17,-13.43,;41.12,-11.88,;42.44,-11.07,;43.8,-11.81,;42.39,-9.52,;43.71,-8.72,;43.67,-7.16,;44.99,-6.35,;44.94,-4.8,;46.26,-3.98,;46.21,-2.44,;47.53,-1.64,;48.88,-2.38,;48.92,-3.91,;50.28,-4.66,;50.31,-6.2,;51.67,-6.94,;51.7,-8.5,;53.06,-9.24,;53.09,-10.79,;51.77,-11.59,;54.45,-11.52,;54.48,-13.07,;55.84,-13.82,;55.88,-15.36,;57.24,-16.1,;58.56,-15.3,;57.27,-17.65,;55.94,-18.46,;55.98,-20.01,;57.34,-20.73,;57.38,-22.28,;58.74,-23.01,;58.78,-24.54,;57.46,-25.38,;60.14,-25.31,;60.19,-26.84,;61.54,-27.57,;61.59,-29.1,;62.94,-29.85,;62.99,-31.38,;64.35,-32.13,;64.39,-33.66,;65.75,-34.4,;65.8,-35.94,;67.16,-36.68,;67.19,-38.21,;68.56,-38.95,;68.6,-40.49,;69.96,-41.23,;70.03,-42.76,;71.37,-43.5,;71.42,-45.03,;72.78,-45.77,;72.83,-47.3,;74.09,-44.95,;58.66,-19.93,;58.63,-18.4,;57.17,-13.02,;58.53,-13.77,;57.13,-11.47,;30.85,-27.56,;29.53,-28.35,;29.55,-29.89,;28.19,-27.6,;26.86,-28.39,;26.88,-29.93,;25.57,-30.72,;28.23,-30.68,;28.16,-26.06,;26.81,-25.31,;25.5,-26.1,;26.79,-23.77,;28.11,-22.98,;29.46,-23.74,;30.78,-22.95,;29.47,-25.28,;30.8,-24.48,;25.44,-23.02,;24.13,-23.81,;24.16,-25.35,;22.78,-23.06,;22.76,-21.52,;24.07,-20.73,;25.41,-21.49,;26.74,-20.69,;26.71,-19.16,;25.37,-18.41,;24.04,-19.19,;21.46,-23.85,;20.11,-23.11,;20.08,-21.57,;18.79,-23.9,;18.82,-25.44,;20.17,-26.19,;20.18,-27.73,;21.53,-28.48,;22.86,-27.69,;22.83,-26.14,;21.48,-25.4,;17.45,-23.16,;16.13,-23.95,;16.16,-25.49,;14.77,-23.2,;14.74,-21.66,;16.06,-20.86,;16.03,-19.32,;17.35,-18.53,;18.7,-19.27,;20.02,-18.48,;18.73,-20.81,;13.46,-24,;12.11,-23.26,;10.79,-24.06,;12.08,-21.72,;13.31,-20.79,;12.8,-19.34,;13.69,-18.07,;11.26,-19.37,;10.82,-20.85,;9.37,-21.34,;9.1,-22.85,;8.21,-20.34,;8.49,-18.83,;9.95,-18.32,;6.77,-20.86,;5.6,-19.84,;5.88,-18.33,;4.15,-20.35,;3.69,-21.83,;2.15,-21.86,;1.64,-20.4,;2.86,-19.48,;38.92,-32.06,;38.89,-30.52,;40.26,-32.81,;41.59,-32.03,;41.57,-30.49,;42.89,-29.7,;42.87,-28.16,;44.2,-27.38,;44.18,-25.84,;45.5,-25.05,;42.84,-25.08,;42.93,-32.78,;42.95,-34.32,;44.25,-32,;45.6,-32.75,;45.61,-34.29,;44.29,-35.08,;44.31,-36.62,;42.98,-37.4,;45.65,-37.37,;46.92,-31.97,;46.9,-30.43,;48.26,-32.72,;49.59,-31.93,;49.57,-30.39,;50.89,-29.61,;50.88,-28.07,;52.2,-27.28,;52.18,-25.74,;53.51,-24.96,;50.84,-24.99,;50.93,-32.69,;50.95,-34.23,;52.25,-31.9,;53.6,-32.66,;53.62,-34.2,;54.96,-34.95,;54.97,-36.48,;56.3,-37.24,;57.63,-36.46,;57.62,-34.92,;56.27,-34.16,;54.92,-31.87,;56.26,-32.63,;54.9,-30.33,)| Show InChI InChI=1S/C139H238N36O34/c1-87(177)116(131(201)165-97(46-35-63-158-137(148)149)120(190)163-99(53-55-109(141)179)123(193)161-95(44-33-61-156-135(144)145)121(191)167-101(117(143)187)74-88-38-23-21-24-39-88)173-134(205)139(5,6)174-129(199)98(162-126(196)104(78-110(142)180)170-127(197)105(79-138(2,3)4)171-125(195)102(75-89-40-25-22-26-41-89)169-124(194)103(76-90-57-66-150-67-58-90)168-122(192)96(45-34-62-157-136(146)147)164-130(200)108-77-93(178)82-175(108)132(202)107(83-176)172-128(198)106-81-151-86-160-106)43-30-32-60-155-119(189)94(140)42-29-31-59-153-113(183)84-209-85-114(184)154-65-37-69-207-71-73-208-72-70-206-68-36-64-152-112(182)56-54-100(133(203)204)166-118(188)92-51-49-91(50-52-92)80-159-111(181)47-27-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-48-115(185)186/h57-58,66-67,81,86-89,91-105,107-108,116,176-178H,7-56,59-65,68-80,82-85,140H2,1-6H3,(H2,141,179)(H2,142,180)(H2,143,187)(H,151,160)(H,152,182)(H,153,183)(H,154,184)(H,155,189)(H,159,181)(H,161,193)(H,162,196)(H,163,190)(H,164,200)(H,165,201)(H,166,188)(H,167,191)(H,168,192)(H,169,194)(H,170,197)(H,171,195)(H,172,198)(H,173,205)(H,174,199)(H,185,186)(H,203,204)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)/t87-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,107+,108-,116+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50459999
(CHEMBL4225031)Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)C1CCNCC1)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:13.13,156.161,176.181,85.89,79.82,44.45,122.126,115.118,66.69,wD:30.31,3.157,1.1,167.172,187.192,77.79,55.57,119.122,(36.79,-44.6,;38.33,-44.43,;39.24,-45.68,;38.95,-43.02,;38.03,-41.78,;36.5,-41.95,;35.88,-43.36,;35.59,-40.71,;34.36,-41.64,;34.17,-40.11,;36.21,-39.3,;35.3,-38.06,;33.76,-38.23,;35.91,-36.65,;37.44,-36.48,;38.06,-35.07,;39.59,-34.9,;40.21,-33.49,;41.74,-33.32,;42.35,-31.91,;41.44,-30.67,;43.88,-31.74,;44.79,-32.98,;46.31,-32.81,;46.94,-31.41,;46.03,-30.16,;44.49,-30.33,;35,-35.41,;33.47,-35.58,;32.85,-36.99,;32.56,-34.34,;31.02,-34.51,;30.41,-35.92,;28.88,-36.09,;31.32,-37.16,;33.18,-32.93,;32.26,-31.69,;30.74,-31.86,;32.87,-30.27,;34.2,-29.49,;34.21,-31.03,;31.97,-29.03,;30.44,-29.21,;29.83,-30.63,;29.52,-27.97,;30.14,-26.56,;31.67,-26.39,;32.58,-27.63,;34.12,-27.46,;34.72,-26.05,;33.81,-24.81,;32.28,-24.97,;28,-28.14,;27.08,-26.91,;27.69,-25.5,;25.55,-27.08,;24.94,-28.49,;25.85,-29.73,;25.22,-31.14,;26.14,-32.38,;27.68,-32.21,;28.29,-30.79,;27.37,-29.55,;24.64,-25.85,;23.1,-26.02,;22.49,-27.43,;22.18,-24.77,;22.8,-23.36,;24.33,-23.18,;24.94,-21.77,;26.47,-21.59,;27.08,-20.18,;28.61,-20,;26.16,-18.94,;20.66,-24.95,;19.74,-23.72,;18.21,-23.9,;20.35,-22.31,;21.85,-21.97,;21.99,-20.44,;23.32,-19.66,;20.58,-19.83,;19.57,-20.99,;18.04,-20.84,;17.16,-22.1,;17.39,-19.44,;18.28,-18.19,;19.82,-18.33,;15.86,-19.31,;15.82,-17.78,;17.15,-16.97,;14.46,-17.03,;14.43,-15.48,;13.07,-14.74,;13.04,-13.2,;14.37,-12.39,;11.68,-12.45,;11.65,-10.9,;10.29,-10.16,;10.26,-8.61,;8.9,-7.86,;8.87,-6.31,;7.51,-5.57,;7.48,-4.03,;8.8,-3.23,;10.16,-3.99,;11.49,-3.19,;12.83,-3.94,;14.16,-3.15,;15.51,-3.9,;16.84,-3.11,;18.18,-3.86,;18.21,-5.41,;19.51,-3.07,;20.87,-3.82,;22.19,-3.03,;23.55,-3.78,;24.88,-2.99,;24.85,-1.44,;26.23,-3.74,;26.26,-5.29,;27.61,-6.05,;28.92,-5.24,;30.28,-5.99,;31.6,-5.19,;32.94,-5.93,;32.99,-7.49,;34.28,-5.14,;35.63,-5.88,;36.95,-5.08,;38.29,-5.81,;39.62,-5.03,;40.96,-5.76,;42.3,-4.96,;43.64,-5.71,;44.97,-4.91,;46.32,-5.65,;47.65,-4.85,;48.98,-5.59,;50.31,-4.79,;51.66,-5.53,;52.99,-4.74,;54.34,-5.45,;55.66,-4.67,;57,-5.4,;58.33,-4.6,;59.67,-5.33,;58.29,-3.05,;28.9,-3.7,;27.56,-2.95,;22.17,-1.48,;23.5,-.68,;20.82,-.72,;40.47,-42.85,;41.09,-41.44,;41.38,-44.1,;42.91,-43.93,;43.54,-42.52,;45.07,-42.36,;45.69,-40.95,;47.22,-40.79,;47.84,-39.38,;49.37,-39.21,;46.93,-38.13,;43.82,-45.18,;43.2,-46.59,;45.35,-45.01,;46.26,-46.25,;45.64,-47.66,;44.11,-47.83,;43.48,-49.24,;41.95,-49.4,;44.39,-50.48,;47.79,-46.09,;48.41,-44.68,;48.7,-47.33,;50.23,-47.17,;50.85,-45.76,;52.38,-45.59,;53.01,-44.19,;54.54,-44.02,;55.16,-42.61,;56.69,-42.45,;54.25,-41.37,;51.14,-48.41,;50.52,-49.82,;52.67,-48.25,;53.58,-49.49,;52.96,-50.9,;53.86,-52.14,;53.24,-53.54,;54.14,-54.78,;55.67,-54.62,;56.3,-53.22,;55.39,-51.96,;55.11,-49.32,;56.02,-50.57,;55.73,-47.92,)| Show InChI InChI=1S/C132H227N33O33/c1-83(167)110(123(189)156-93(42-32-60-149-130(140)141)114(180)154-95(49-51-103(133)169)117(183)152-91(40-30-58-147-128(136)137)115(181)158-97(111(135)177)73-84-35-22-20-23-36-84)162-127(194)132(4,5)163-120(186)94(39-28-29-57-146-112(178)89-55-65-143-66-56-89)153-119(185)100(77-104(134)170)161-126(193)131(2,3)164-121(187)99(74-85-37-24-21-25-38-85)160-118(184)98(75-86-53-63-142-64-54-86)159-116(182)92(41-31-59-148-129(138)139)155-122(188)102-76-90(168)79-165(102)124(190)101(80-166)151-108(174)82-198-81-107(173)145-62-34-68-196-70-72-197-71-69-195-67-33-61-144-106(172)52-50-96(125(191)192)157-113(179)88-47-45-87(46-48-88)78-150-105(171)43-26-18-16-14-12-10-8-6-7-9-11-13-15-17-19-27-44-109(175)176/h53-54,63-64,83-85,87-102,110,143,166-168H,6-52,55-62,65-82H2,1-5H3,(H2,133,169)(H2,134,170)(H2,135,177)(H,144,172)(H,145,173)(H,146,178)(H,150,171)(H,151,174)(H,152,183)(H,153,185)(H,154,180)(H,155,188)(H,156,189)(H,157,179)(H,158,181)(H,159,182)(H,160,184)(H,161,193)(H,162,194)(H,163,186)(H,164,187)(H,175,176)(H,191,192)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)/t83-,87-,88-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,110+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355934
(CHEMBL1910404)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCC[C@]2(CC(C)(C)OC2=O)C1 |r| Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Phosphatidylcholine:ceramide cholinephosphotransferase 2
(Homo sapiens (Human)) | BDBM50282224
(CHEMBL4172856)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase obtained from human |
Eur J Med Chem 136: 283-293 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460007
(CHEMBL4226974)Show SMILES CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)C1CCNCC1)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:108.112,125.129,155.160,175.180,2.1,15.16,9.9,97.100,52.53,45.45,wD:117.121,148.156,149.155,166.171,186.191,7.6,86.88,49.49,(16.1,-22,;14.87,-22.94,;15.08,-24.47,;16.3,-23.52,;13.55,-24.65,;12.63,-23.41,;11.1,-23.59,;13.24,-22,;14.74,-21.67,;14.88,-20.13,;16.21,-19.35,;13.47,-19.53,;12.46,-20.69,;10.93,-20.54,;10.05,-21.79,;10.28,-19.14,;11.17,-17.89,;12.71,-18.03,;8.75,-19.01,;8.71,-17.47,;10.04,-16.67,;7.35,-16.73,;7.32,-15.18,;5.96,-14.44,;5.94,-12.89,;7.26,-12.09,;4.58,-12.15,;4.54,-10.6,;3.18,-9.85,;3.15,-8.3,;1.79,-7.56,;1.76,-6.01,;.4,-5.27,;.38,-3.72,;1.7,-2.93,;3.05,-3.68,;4.38,-2.88,;5.72,-3.64,;7.05,-2.84,;8.4,-3.6,;9.73,-2.8,;11.07,-3.56,;11.1,-5.11,;12.4,-2.76,;13.76,-3.52,;15.09,-2.72,;16.44,-3.48,;17.77,-2.68,;17.75,-1.13,;19.12,-3.44,;19.15,-4.99,;20.5,-5.74,;21.81,-4.94,;23.17,-5.68,;24.49,-4.88,;25.83,-5.62,;25.88,-7.19,;27.18,-4.84,;28.52,-5.58,;29.84,-4.77,;31.18,-5.51,;32.51,-4.73,;33.85,-5.45,;35.19,-4.66,;36.53,-5.41,;37.86,-4.61,;39.22,-5.34,;40.54,-4.54,;41.88,-5.29,;43.21,-4.49,;44.55,-5.23,;45.88,-4.43,;47.24,-5.15,;48.55,-4.36,;49.9,-5.09,;51.22,-4.3,;52.57,-5.03,;51.18,-2.75,;21.79,-3.4,;20.45,-2.64,;15.06,-1.17,;16.4,-.38,;13.71,-.42,;16,-25.71,;15.38,-27.13,;17.53,-25.54,;18.44,-26.78,;17.83,-28.19,;18.74,-29.43,;18.12,-30.84,;19.03,-32.07,;20.57,-31.9,;21.18,-30.49,;20.26,-29.25,;19.97,-26.61,;20.58,-25.19,;20.89,-27.84,;22.42,-27.67,;23.03,-26.26,;24.56,-26.09,;25.47,-27.33,;27.01,-27.15,;27.62,-25.75,;26.7,-24.51,;25.17,-24.67,;23.33,-28.91,;22.72,-30.32,;24.86,-28.73,;25.77,-29.97,;27.3,-29.81,;28.21,-31.05,;29.74,-30.89,;27.59,-32.46,;29.13,-32.28,;25.15,-31.39,;23.63,-31.56,;26.07,-32.62,;25.45,-34.03,;23.92,-34.21,;23.3,-35.62,;21.77,-35.79,;24.21,-36.86,;26.36,-35.28,;25.74,-36.69,;27.89,-35.11,;28.8,-36.34,;30.33,-36.17,;30.95,-34.76,;32.48,-34.59,;33.1,-33.18,;34.63,-33.01,;35.25,-31.6,;34.33,-30.36,;36.78,-31.43,;37.68,-32.68,;39.2,-32.51,;39.83,-31.1,;38.92,-29.86,;37.38,-30.02,;28.19,-37.76,;26.66,-37.92,;29.1,-39,;28.48,-40.4,;27.25,-41.34,;27.06,-39.81,;29.39,-41.64,;28.78,-43.06,;30.92,-41.48,;31.84,-42.72,;31.22,-44.13,;29.68,-44.3,;32.13,-45.37,;33.36,-42.55,;33.98,-41.14,;34.27,-43.79,;35.8,-43.63,;36.43,-42.22,;37.96,-42.06,;38.58,-40.65,;40.11,-40.48,;40.73,-39.07,;42.26,-38.91,;39.83,-37.83,;36.71,-44.87,;36.09,-46.28,;38.24,-44.71,;39.15,-45.95,;38.53,-47.36,;37,-47.53,;36.38,-48.93,;34.84,-49.1,;37.28,-50.18,;40.68,-45.79,;41.31,-44.38,;41.59,-47.03,;43.12,-46.86,;43.75,-45.46,;45.28,-45.29,;45.9,-43.88,;47.43,-43.72,;48.05,-42.31,;49.58,-42.14,;47.14,-41.07,;44.03,-48.11,;43.41,-49.52,;45.56,-47.94,;46.47,-49.19,;45.85,-50.6,;46.76,-51.84,;46.13,-53.24,;47.03,-54.48,;48.56,-54.32,;49.19,-52.91,;48.28,-51.66,;48,-49.02,;48.91,-50.27,;48.62,-47.61,)| Show InChI InChI=1S/C134H230N30O33/c1-9-134(8,163-124(187)104-77-92(167)81-164(104)126(189)103(82-165)150-110(173)84-197-83-109(172)145-63-37-69-195-71-73-196-72-70-194-68-36-62-144-108(171)54-52-97(127(190)191)155-115(178)90-49-47-89(48-50-90)80-149-107(170)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-111(174)175)129(193)160-100(76-88-55-64-142-65-56-88)120(183)157-99(75-87-40-28-25-29-41-87)119(182)159-102(79-132(3,4)5)122(185)158-101(78-106(136)169)121(184)152-95(42-32-33-59-146-114(177)91-57-66-143-67-58-91)123(186)162-133(6,7)128(192)161-112(85(2)166)125(188)154-94(44-35-61-148-131(140)141)116(179)153-96(51-53-105(135)168)118(181)151-93(43-34-60-147-130(138)139)117(180)156-98(113(137)176)74-86-38-26-24-27-39-86/h55-56,64-65,85-87,89-104,112,143,165-167H,9-54,57-63,66-84H2,1-8H3,(H2,135,168)(H2,136,169)(H2,137,176)(H,144,171)(H,145,172)(H,146,177)(H,149,170)(H,150,173)(H,151,181)(H,152,184)(H,153,179)(H,154,188)(H,155,178)(H,156,180)(H,157,183)(H,158,185)(H,159,182)(H,160,193)(H,161,192)(H,162,186)(H,163,187)(H,174,175)(H,190,191)(H4,138,139,147)(H4,140,141,148)/t85-,89-,90-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,112+,134+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460000
(CHEMBL4224865)Show SMILES CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:108.112,125.129,150.154,170.174,2.1,15.16,9.9,97.100,52.53,45.45,wD:117.121,143.150,144.149,161.165,181.185,7.6,86.88,49.49,(19.88,-20.9,;18.65,-21.84,;18.85,-23.36,;20.08,-22.42,;17.33,-23.54,;16.41,-22.31,;14.88,-22.49,;17.02,-20.9,;18.52,-20.56,;18.66,-19.03,;19.99,-18.25,;17.25,-18.42,;16.24,-19.58,;14.71,-19.43,;13.83,-20.69,;14.06,-18.04,;14.95,-16.78,;16.49,-16.93,;12.53,-17.9,;12.49,-16.37,;13.82,-15.57,;11.13,-15.62,;11.1,-14.07,;9.74,-13.33,;9.72,-11.79,;11.04,-10.98,;8.35,-11.04,;8.32,-9.49,;6.96,-8.75,;6.93,-7.2,;5.57,-6.46,;5.54,-4.91,;4.18,-4.16,;4.15,-2.62,;5.48,-1.83,;6.83,-2.58,;8.16,-1.78,;9.5,-2.54,;10.83,-1.74,;12.18,-2.5,;13.51,-1.7,;14.85,-2.46,;14.88,-4,;16.18,-1.66,;17.54,-2.42,;18.87,-1.62,;20.22,-2.38,;21.55,-1.58,;21.52,-.03,;22.9,-2.34,;22.93,-3.89,;24.28,-4.64,;25.59,-3.83,;26.95,-4.58,;28.27,-3.78,;29.61,-4.52,;29.66,-6.08,;30.96,-3.74,;32.3,-4.47,;33.62,-3.67,;34.96,-4.4,;36.29,-3.62,;37.63,-4.35,;38.97,-3.56,;40.31,-4.3,;41.64,-3.5,;42.99,-4.24,;44.32,-3.44,;45.65,-4.19,;46.98,-3.39,;48.33,-4.13,;49.66,-3.33,;51.02,-4.05,;52.33,-3.26,;53.67,-3.99,;55,-3.19,;56.34,-3.92,;54.96,-1.65,;25.57,-2.29,;24.23,-1.54,;18.84,-.07,;20.17,.74,;17.49,.68,;19.77,-24.61,;19.16,-26.02,;21.31,-24.44,;22.22,-25.67,;21.61,-27.08,;22.52,-28.33,;21.9,-29.73,;22.81,-30.97,;24.35,-30.8,;24.96,-29.38,;24.04,-28.14,;23.75,-25.5,;24.36,-24.09,;24.67,-26.74,;26.19,-26.56,;26.81,-25.15,;28.34,-24.98,;29.25,-26.22,;30.79,-26.05,;31.4,-24.64,;30.48,-23.4,;28.95,-23.56,;27.11,-27.8,;26.5,-29.22,;28.64,-27.63,;29.55,-28.87,;31.08,-28.7,;31.99,-29.95,;33.52,-29.78,;31.37,-31.35,;32.91,-31.18,;28.93,-30.28,;27.41,-30.45,;29.85,-31.52,;29.23,-32.93,;27.69,-33.1,;27.08,-34.51,;25.55,-34.68,;27.99,-35.75,;30.14,-34.17,;29.52,-35.58,;31.67,-34,;32.58,-35.24,;34.11,-35.07,;34.73,-33.66,;36.26,-33.49,;36.88,-32.08,;38.41,-31.91,;39.02,-30.5,;40.55,-30.33,;38.11,-29.26,;31.97,-36.65,;30.44,-36.82,;32.88,-37.89,;32.26,-39.3,;31.03,-40.23,;30.84,-38.7,;33.17,-40.54,;32.55,-41.95,;34.7,-40.38,;35.62,-41.61,;35,-43.03,;33.46,-43.19,;35.91,-44.27,;37.14,-41.45,;37.76,-40.03,;38.05,-42.69,;39.58,-42.52,;40.21,-41.12,;41.74,-40.95,;42.36,-39.54,;43.89,-39.38,;44.51,-37.97,;46.04,-37.8,;43.6,-36.73,;40.49,-43.77,;39.87,-45.18,;42.02,-43.6,;42.93,-44.85,;42.31,-46.25,;40.78,-46.42,;40.15,-47.83,;38.62,-47.99,;41.06,-49.07,;44.46,-44.68,;45.08,-43.27,;45.37,-45.92,;46.9,-45.76,;47.52,-44.35,;49.05,-44.19,;49.68,-42.78,;51.21,-42.61,;51.83,-41.2,;53.36,-41.04,;50.92,-39.96,;47.81,-47,;47.19,-48.41,;49.34,-46.84,;50.25,-48.08,;49.63,-49.49,;50.53,-50.73,;49.91,-52.13,;50.81,-53.37,;52.34,-53.21,;52.97,-51.81,;52.06,-50.55,;51.78,-47.92,;52.69,-49.16,;52.4,-46.51,)| Show InChI InChI=1S/C130H223N29O33/c1-10-130(9,158-120(182)101-74-89(163)78-159(101)122(184)100(79-160)145-107(169)81-192-80-106(168)141-62-38-66-190-68-70-191-69-67-189-65-37-61-140-105(167)55-53-94(123(185)186)150-111(173)88-50-48-87(49-51-88)77-144-104(166)46-31-23-21-19-17-15-13-11-12-14-16-18-20-22-24-32-47-108(170)171)125(188)155-97(73-86-56-63-138-64-57-86)116(178)152-96(72-85-41-29-26-30-42-85)115(177)154-99(76-128(4,5)6)118(180)153-98(75-103(132)165)117(179)147-92(43-33-34-58-139-83(3)162)119(181)157-129(7,8)124(187)156-109(82(2)161)121(183)149-91(45-36-60-143-127(136)137)112(174)148-93(52-54-102(131)164)114(176)146-90(44-35-59-142-126(134)135)113(175)151-95(110(133)172)71-84-39-27-25-28-40-84/h56-57,63-64,82,84-85,87-101,109,160-161,163H,10-55,58-62,65-81H2,1-9H3,(H2,131,164)(H2,132,165)(H2,133,172)(H,139,162)(H,140,167)(H,141,168)(H,144,166)(H,145,169)(H,146,176)(H,147,179)(H,148,174)(H,149,183)(H,150,173)(H,151,175)(H,152,178)(H,153,180)(H,154,177)(H,155,188)(H,156,187)(H,157,181)(H,158,182)(H,170,171)(H,185,186)(H4,134,135,142)(H4,136,137,143)/t82-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,109+,130+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460004
(CHEMBL4227359)Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:61.61,54.53,21.21,13.13,164.169,184.189,150.154,144.147,109.110,131.134,wD:58.57,95.96,3.165,1.1,175.180,195.200,142.144,120.122,(34.59,-34.03,;35.96,-33.3,;37.26,-34.12,;36.01,-31.76,;34.71,-30.95,;33.34,-31.66,;33.29,-33.2,;32.04,-30.85,;31.24,-32.17,;30.49,-30.82,;32.09,-29.31,;30.79,-28.5,;29.43,-29.21,;30.84,-26.96,;32.2,-26.23,;32.25,-24.7,;33.61,-23.97,;33.66,-22.43,;32.36,-21.62,;32.33,-20.08,;30.99,-19.33,;33.65,-19.28,;33.62,-17.74,;35,-20.02,;36.32,-19.23,;36.29,-17.69,;37.61,-16.89,;37.58,-15.35,;38.9,-14.56,;40.25,-15.31,;38.86,-13.02,;40.19,-12.21,;40.16,-10.67,;41.49,-9.87,;42.84,-10.63,;41.46,-8.33,;42.79,-7.52,;42.76,-5.98,;44.08,-5.19,;44.05,-3.63,;45.38,-2.84,;45.35,-1.28,;46.68,-.5,;48.02,-1.24,;48.04,-2.79,;49.4,-3.54,;49.41,-5.08,;50.76,-5.85,;50.78,-7.39,;52.13,-8.15,;52.14,-9.7,;50.81,-10.48,;53.49,-10.45,;53.51,-11.99,;54.86,-12.76,;54.88,-14.31,;56.23,-15.06,;57.56,-14.28,;56.25,-16.61,;54.92,-17.4,;54.94,-18.95,;56.29,-19.68,;56.32,-21.23,;57.67,-21.98,;57.69,-23.51,;56.36,-24.34,;59.04,-24.29,;59.07,-25.83,;60.42,-26.57,;60.45,-28.1,;61.79,-28.86,;61.83,-30.39,;63.18,-31.15,;63.2,-32.69,;64.56,-33.44,;64.59,-34.98,;65.94,-35.74,;65.96,-37.27,;67.32,-38.02,;67.35,-39.56,;68.7,-40.31,;68.75,-41.85,;70.09,-42.6,;70.12,-44.13,;71.48,-44.88,;71.51,-46.41,;72.79,-44.08,;57.62,-18.9,;57.6,-17.36,;56.19,-11.97,;57.55,-12.73,;56.18,-10.42,;29.53,-26.14,;28.18,-26.87,;28.12,-28.4,;26.87,-26.05,;25.51,-26.77,;25.46,-28.31,;24.1,-29.03,;26.76,-29.12,;26.92,-24.51,;25.62,-23.69,;24.26,-24.42,;25.66,-22.15,;26.24,-20.72,;27.19,-21.94,;24.36,-21.34,;23.01,-22.07,;22.96,-23.61,;21.7,-21.25,;21.75,-19.71,;23.11,-18.99,;24.41,-19.81,;25.78,-19.08,;25.82,-17.54,;24.52,-16.73,;23.15,-17.45,;20.35,-21.97,;19.04,-21.17,;19.08,-19.63,;17.67,-21.89,;17.63,-23.43,;18.94,-24.24,;18.87,-25.78,;20.18,-26.59,;21.55,-25.87,;21.59,-24.33,;20.28,-23.51,;16.37,-21.08,;15.01,-21.8,;14.96,-23.34,;13.7,-20.99,;13.74,-19.45,;15.1,-18.72,;15.15,-17.18,;16.5,-16.45,;17.81,-17.26,;19.17,-16.53,;17.77,-18.8,;12.34,-21.72,;11.03,-20.91,;9.68,-21.64,;11.08,-19.37,;12.35,-18.5,;11.92,-17.03,;12.87,-15.81,;10.38,-16.99,;9.87,-18.44,;8.39,-18.86,;8.04,-20.36,;7.28,-17.8,;7.64,-16.31,;9.12,-15.88,;5.8,-18.24,;4.7,-17.18,;5.05,-15.68,;3.21,-17.61,;2.7,-19.06,;1.17,-19.02,;.72,-17.53,;1.99,-16.67,;37.37,-31.04,;37.42,-29.5,;38.67,-31.86,;40.04,-31.14,;40.09,-29.6,;41.46,-28.89,;41.52,-27.35,;42.88,-26.63,;42.94,-25.09,;44.3,-24.37,;41.63,-24.27,;41.34,-31.96,;41.28,-33.5,;42.7,-31.24,;44,-32.06,;43.95,-33.6,;42.58,-34.32,;42.53,-35.86,;41.16,-36.58,;43.83,-36.68,;45.37,-31.35,;45.43,-29.81,;46.67,-32.17,;48.03,-31.45,;48.09,-29.91,;49.45,-29.19,;49.51,-27.65,;50.87,-26.93,;50.93,-25.39,;52.29,-24.68,;49.63,-24.57,;49.34,-32.27,;49.28,-33.81,;50.7,-31.55,;52,-32.37,;51.94,-33.91,;53.25,-34.73,;53.18,-36.26,;54.47,-37.08,;55.84,-36.37,;55.9,-34.83,;54.6,-34,;53.36,-31.65,;54.67,-32.47,;53.42,-30.11,)| Show InChI InChI=1S/C136H232N36O34/c1-85(174)113(127(197)162-95(45-34-62-155-134(145)146)117(187)160-97(52-54-106(138)176)120(190)158-93(43-32-60-153-132(141)142)118(188)164-99(114(140)184)73-86-37-22-20-23-38-86)169-131(202)136(4,5)170-124(194)96(159-122(192)102(77-107(139)177)168-130(201)135(2,3)171-125(195)101(74-87-39-24-21-25-40-87)166-121(191)100(75-88-56-65-147-66-57-88)165-119(189)94(44-33-61-154-133(143)144)161-126(196)105-76-91(175)80-172(105)128(198)104(81-173)167-123(193)103-79-148-84-157-103)42-29-31-59-152-116(186)92(137)41-28-30-58-150-110(180)82-206-83-111(181)151-64-36-68-204-70-72-205-71-69-203-67-35-63-149-109(179)55-53-98(129(199)200)163-115(185)90-50-48-89(49-51-90)78-156-108(178)46-26-18-16-14-12-10-8-6-7-9-11-13-15-17-19-27-47-112(182)183/h56-57,65-66,79,84-87,89-102,104-105,113,173-175H,6-55,58-64,67-78,80-83,137H2,1-5H3,(H2,138,176)(H2,139,177)(H2,140,184)(H,148,157)(H,149,179)(H,150,180)(H,151,181)(H,152,186)(H,156,178)(H,158,190)(H,159,192)(H,160,187)(H,161,196)(H,162,197)(H,163,185)(H,164,188)(H,165,189)(H,166,191)(H,167,193)(H,168,201)(H,169,202)(H,170,194)(H,171,195)(H,182,183)(H,199,200)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t85-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,104+,105-,113+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361337
(CHEMBL1933845)Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1cc(nn1Cc1ccc(cc1Cl)C(F)(F)F)C1CC1 Show InChI InChI=1S/C22H25ClF3N3O3S/c1-2-3-4-11-33(31,32)28-21(30)10-9-18-13-20(15-5-6-15)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,2-6,11,14H2,1H3,(H,28,30)/b10-9+ | 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 | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460002
(CHEMBL4225372)Show SMILES CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:108.112,125.129,147.151,167.171,2.1,15.16,9.9,97.100,52.53,45.45,wD:117.121,140.147,141.146,158.162,178.182,7.6,86.88,49.49,(20.95,-22.66,;19.72,-23.6,;19.92,-25.13,;21.15,-24.18,;18.39,-25.31,;17.47,-24.08,;15.94,-24.26,;18.09,-22.67,;19.59,-22.33,;19.73,-20.8,;21.06,-20.01,;18.31,-20.19,;17.3,-21.35,;15.78,-21.2,;14.89,-22.46,;15.13,-19.8,;16.02,-18.55,;17.56,-18.69,;13.6,-19.67,;13.56,-18.13,;14.88,-17.33,;12.2,-17.39,;12.17,-15.84,;10.81,-15.1,;10.78,-13.55,;12.1,-12.75,;9.42,-12.81,;9.39,-11.26,;8.03,-10.52,;8,-8.97,;6.64,-8.22,;6.61,-6.67,;5.25,-5.93,;5.22,-4.38,;6.54,-3.59,;7.89,-4.34,;9.22,-3.54,;10.56,-4.3,;11.89,-3.5,;13.25,-4.26,;14.57,-3.46,;15.92,-4.22,;15.94,-5.77,;17.25,-3.42,;18.6,-4.18,;19.93,-3.38,;21.28,-4.14,;22.61,-3.34,;22.59,-1.8,;23.97,-4.1,;23.99,-5.65,;25.35,-6.4,;26.66,-5.6,;28.01,-6.34,;29.33,-5.54,;30.68,-6.28,;30.73,-7.85,;32.02,-5.5,;33.37,-6.24,;34.69,-5.44,;36.03,-6.17,;37.35,-5.39,;38.7,-6.11,;40.03,-5.32,;41.38,-6.07,;42.71,-5.27,;44.06,-6,;45.39,-5.21,;46.72,-5.95,;48.05,-5.15,;49.4,-5.89,;50.72,-5.09,;52.08,-5.81,;53.4,-5.02,;54.74,-5.76,;56.07,-4.96,;57.41,-5.69,;56.03,-3.41,;26.64,-4.06,;25.3,-3.3,;19.91,-1.84,;21.24,-1.04,;18.56,-1.08,;20.84,-26.37,;20.23,-27.79,;22.37,-26.21,;23.28,-27.44,;22.67,-28.85,;23.59,-30.09,;22.96,-31.5,;23.88,-32.73,;25.41,-32.57,;26.03,-31.15,;25.11,-29.91,;24.82,-27.27,;25.43,-25.85,;25.73,-28.5,;27.26,-28.33,;27.88,-26.92,;29.4,-26.75,;30.31,-27.99,;31.85,-27.81,;32.46,-26.41,;31.55,-25.17,;30.01,-25.33,;28.18,-29.57,;27.57,-30.98,;29.7,-29.39,;30.61,-30.63,;32.15,-30.47,;33.06,-31.71,;34.59,-31.55,;32.43,-33.12,;33.97,-32.94,;30,-32.05,;28.47,-32.22,;30.91,-33.28,;30.3,-34.7,;28.76,-34.87,;28.15,-36.28,;26.62,-36.45,;29.06,-37.52,;31.21,-35.94,;30.59,-37.35,;32.73,-35.77,;33.65,-37.01,;35.18,-36.84,;35.79,-35.43,;37.32,-35.26,;37.94,-33.84,;39.47,-33.67,;33.03,-38.42,;31.5,-38.58,;33.94,-39.66,;33.33,-41.06,;32.1,-42,;31.9,-40.47,;34.24,-42.31,;33.62,-43.72,;35.77,-42.14,;36.68,-43.38,;36.07,-44.79,;34.53,-44.96,;36.97,-46.04,;38.21,-43.21,;38.83,-41.8,;39.12,-44.46,;40.65,-44.29,;41.27,-42.88,;42.8,-42.72,;43.43,-41.31,;44.96,-41.14,;45.58,-39.74,;47.11,-39.57,;44.67,-38.49,;41.56,-45.53,;40.94,-46.94,;43.09,-45.37,;44,-46.61,;43.37,-48.02,;41.84,-48.19,;41.22,-49.59,;39.69,-49.76,;42.13,-50.84,;45.53,-46.45,;46.15,-45.04,;46.44,-47.69,;47.97,-47.53,;48.59,-46.12,;50.12,-45.95,;50.74,-44.54,;52.27,-44.38,;52.9,-42.97,;54.43,-42.81,;51.99,-41.73,;48.88,-48.77,;48.25,-50.18,;50.41,-48.6,;51.32,-49.85,;50.69,-51.26,;51.6,-52.5,;50.97,-53.9,;51.87,-55.14,;53.41,-54.98,;54.03,-53.57,;53.13,-52.32,;52.85,-49.68,;53.76,-50.93,;53.47,-48.27,)| Show InChI InChI=1S/C128H221N29O32/c1-9-128(8,156-118(179)99-73-87(160)77-157(99)120(181)98(78-158)143-105(166)80-189-79-104(165)139-61-37-65-187-67-69-188-68-66-186-64-36-60-138-103(164)54-52-92(121(182)183)148-109(170)86-49-47-85(48-50-86)76-142-102(163)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-106(167)168)123(185)153-95(72-84-55-62-137-63-56-84)114(175)150-94(71-83-40-28-25-29-41-83)113(174)152-97(75-126(3,4)5)116(177)151-96(74-101(131)162)115(176)145-90(42-32-33-57-129)117(178)155-127(6,7)122(184)154-107(81(2)159)119(180)147-89(44-35-59-141-125(135)136)110(171)146-91(51-53-100(130)161)112(173)144-88(43-34-58-140-124(133)134)111(172)149-93(108(132)169)70-82-38-26-24-27-39-82/h55-56,62-63,81-83,85-99,107,158-160H,9-54,57-61,64-80,129H2,1-8H3,(H2,130,161)(H2,131,162)(H2,132,169)(H,138,164)(H,139,165)(H,142,163)(H,143,166)(H,144,173)(H,145,176)(H,146,171)(H,147,180)(H,148,170)(H,149,172)(H,150,175)(H,151,177)(H,152,174)(H,153,185)(H,154,184)(H,155,178)(H,156,179)(H,167,168)(H,182,183)(H4,133,134,140)(H4,135,136,141)/t81-,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,107+,128+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355930
(CHEMBL1910400)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460006
(CHEMBL4224861)Show SMILES CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:116.120,109.112,76.80,51.55,68.72,163.168,183.188,2.1,15.16,9.9,40.43,wD:113.116,60.64,156.164,157.163,174.179,194.199,7.6,29.31,(11.35,-21.43,;10.67,-22.82,;11.53,-24.1,;12.21,-22.71,;10.24,-24.94,;8.87,-24.24,;7.57,-25.08,;8.79,-22.7,;9.99,-21.73,;9.43,-20.3,;10.28,-19.01,;7.9,-20.38,;7.51,-21.87,;6.07,-22.41,;5.84,-23.93,;4.87,-21.45,;5.11,-19.93,;6.55,-19.38,;3.44,-22.01,;2.24,-21.03,;2.47,-19.51,;.8,-21.59,;.4,-23.08,;-1.15,-23.16,;-1.7,-21.71,;-.5,-20.75,;12.9,-24.81,;12.98,-26.35,;14.2,-23.98,;15.57,-24.67,;15.64,-26.21,;17.02,-26.92,;17.08,-28.46,;18.45,-29.16,;19.75,-28.33,;19.67,-26.79,;18.3,-26.08,;16.86,-23.84,;16.78,-22.31,;18.23,-24.54,;19.53,-23.71,;19.45,-22.17,;20.74,-21.34,;22.11,-22.05,;23.41,-21.21,;23.33,-19.68,;21.96,-18.98,;20.66,-19.8,;20.9,-24.42,;20.98,-25.96,;22.19,-23.58,;23.55,-24.29,;24.85,-23.46,;26.22,-24.17,;27.52,-23.35,;26.29,-25.71,;27.59,-24.87,;23.63,-25.83,;22.34,-26.66,;25,-26.53,;25.07,-28.07,;23.77,-28.91,;23.84,-30.44,;22.55,-31.27,;25.21,-31.15,;26.44,-28.78,;26.5,-30.32,;27.73,-27.95,;29.1,-28.65,;30.39,-27.82,;30.32,-26.29,;31.62,-25.46,;31.54,-23.92,;30.17,-23.22,;30.1,-21.68,;28.74,-20.97,;31.4,-20.85,;31.33,-19.32,;32.77,-21.56,;34.06,-20.73,;33.99,-19.2,;35.29,-18.38,;35.23,-16.83,;36.52,-16.01,;37.9,-16.72,;36.45,-14.45,;37.76,-13.62,;37.69,-12.08,;39,-11.26,;40.37,-11.97,;38.93,-9.71,;40.24,-8.87,;40.17,-7.33,;41.48,-6.5,;41.41,-4.96,;42.71,-4.14,;42.65,-2.57,;43.95,-1.75,;45.32,-2.46,;45.37,-4.02,;46.75,-4.74,;46.79,-6.27,;48.16,-6.99,;48.22,-8.54,;49.59,-9.27,;49.64,-10.81,;48.33,-11.63,;51.01,-11.53,;51.07,-13.08,;52.44,-13.8,;52.49,-15.35,;53.87,-16.07,;55.18,-15.25,;53.92,-17.62,;52.61,-18.46,;52.67,-19.99,;54.04,-20.7,;54.12,-22.25,;55.48,-22.96,;55.55,-24.49,;54.24,-25.34,;56.91,-25.23,;56.97,-26.76,;58.35,-27.48,;58.42,-29,;59.77,-29.73,;59.86,-31.26,;61.21,-31.99,;61.27,-33.52,;62.64,-34.24,;62.72,-35.78,;64.09,-36.5,;64.14,-38.03,;65.52,-38.75,;65.58,-40.29,;66.95,-41.01,;67.04,-42.54,;68.4,-43.26,;68.47,-44.78,;69.84,-45.5,;69.91,-47.03,;71.14,-44.66,;55.35,-19.89,;55.29,-18.34,;53.75,-12.98,;55.13,-13.71,;53.69,-11.44,;29.17,-30.19,;27.87,-31.02,;30.54,-30.9,;30.61,-32.43,;29.93,-33.82,;29.07,-32.53,;31.98,-33.14,;32.05,-34.68,;33.28,-32.32,;34.65,-33.02,;34.72,-34.56,;33.41,-35.39,;36.08,-35.27,;35.94,-32.19,;35.87,-30.65,;37.3,-32.91,;38.6,-32.08,;38.54,-30.54,;39.84,-29.71,;39.77,-28.17,;41.07,-27.35,;41,-25.81,;42.3,-24.98,;39.64,-25.1,;39.97,-32.79,;40.04,-34.33,;41.27,-31.96,;42.63,-32.67,;42.7,-34.21,;41.4,-35.04,;41.47,-36.58,;40.17,-37.41,;42.83,-37.29,;43.93,-31.85,;43.87,-30.31,;45.3,-32.56,;46.6,-31.73,;46.53,-30.19,;47.83,-29.37,;47.76,-27.83,;49.06,-27,;49,-25.46,;50.29,-24.64,;47.63,-24.75,;47.96,-32.44,;48.03,-33.98,;49.26,-31.62,;50.63,-32.33,;50.69,-33.87,;52.06,-34.58,;52.12,-36.11,;53.48,-36.82,;54.78,-36,;54.72,-34.46,;53.35,-33.74,;51.93,-31.5,;53.29,-32.21,;51.86,-29.96,)| Show InChI InChI=1S/C138H235N33O34/c1-9-138(8,170-128(195)107-77-93(174)82-171(107)130(197)106(83-172)166-126(193)105-81-148-86-156-105)133(201)167-102(76-90-58-66-147-67-59-90)123(190)163-101(75-89-42-28-25-29-43-89)122(189)165-104(79-136(3,4)5)125(192)164-103(78-109(141)176)124(191)158-97(127(194)169-137(6,7)132(200)168-115(87(2)173)129(196)160-96(47-37-63-154-135(145)146)119(186)159-98(54-56-108(140)175)121(188)157-95(46-36-62-153-134(143)144)120(187)162-100(116(142)183)74-88-40-26-24-27-41-88)45-33-35-61-152-118(185)94(139)44-32-34-60-150-112(179)84-205-85-113(180)151-65-39-69-203-71-73-204-72-70-202-68-38-64-149-111(178)57-55-99(131(198)199)161-117(184)92-52-50-91(51-53-92)80-155-110(177)48-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-49-114(181)182/h58-59,66-67,81,86-89,91-104,106-107,115,172-174H,9-57,60-65,68-80,82-85,139H2,1-8H3,(H2,140,175)(H2,141,176)(H2,142,183)(H,148,156)(H,149,178)(H,150,179)(H,151,180)(H,152,185)(H,155,177)(H,157,188)(H,158,191)(H,159,186)(H,160,196)(H,161,184)(H,162,187)(H,163,190)(H,164,192)(H,165,189)(H,166,193)(H,167,201)(H,168,200)(H,169,194)(H,170,195)(H,181,182)(H,198,199)(H4,143,144,153)(H4,145,146,154)/t87-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,106+,107-,115+,138+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361338
(CHEMBL1933842)Show SMILES CC(C)CCS(=O)(=O)NC(=O)\C=C\c1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C22H27ClF3N3O4S/c1-14(2)9-10-34(31,32)28-20(30)8-7-18-12-21(33-15(3)4)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,30)/b8-7+ | 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 | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355929
(CHEMBL1910399)Show SMILES CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C26H34N4O4S/c1-25(2)15-26(23(32)34-25)11-6-12-30(16-26)17-9-13-29(14-10-17)22(31)20-18-7-4-5-8-19(18)35-21(20)28-24(33)27-3/h4-5,7-8,17H,6,9-16H2,1-3H3,(H2,27,28,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355928
(CHEMBL1910398)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(NC(N)=O)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C25H32N4O4S/c1-24(2)14-25(22(31)33-24)10-5-11-29(15-25)16-8-12-28(13-9-16)21(30)19-17-6-3-4-7-18(17)34-20(19)27-23(26)32/h3-4,6-7,16H,5,8-15H2,1-2H3,(H3,26,27,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Phosphatidylcholine:ceramide cholinephosphotransferase 2
(Homo sapiens (Human)) | BDBM50282208
(CHEMBL4177314)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCc2ccnc(c2)-c2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C33H25F6N3O3/c1-41(18-21-14-23(32(34,35)36)17-24(15-21)33(37,38)39)30(43)28-29(25-10-6-7-11-27(25)42(2)31(28)44)45-19-20-12-13-40-26(16-20)22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase obtained from porcine |
Eur J Med Chem 136: 283-293 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361340
(CHEMBL1933822)Show SMILES CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C22H29ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3,(H,28,30) | 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 | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361339
(CHEMBL1933841)Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C22H27ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,28,30)/b10-9+ | 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 | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50460005
(CHEMBL4224694)Show SMILES CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r,wU:51.55,68.72,154.159,174.179,2.1,15.16,9.9,40.43,107.111,100.103,wD:60.64,147.155,148.154,165.170,185.190,7.6,29.31,104.107,(15.38,-24.14,;14.62,-25.49,;15.41,-26.81,;16.16,-25.46,;14.08,-27.58,;12.74,-26.81,;11.41,-27.58,;12.75,-25.27,;14,-24.37,;13.52,-22.91,;14.43,-21.66,;11.98,-22.91,;11.51,-24.37,;10.05,-24.84,;9.73,-26.34,;8.9,-23.81,;9.22,-22.31,;10.69,-21.83,;7.44,-24.29,;6.3,-23.26,;6.61,-21.75,;4.83,-23.73,;4.36,-25.2,;2.81,-25.2,;2.34,-23.73,;3.58,-22.83,;16.75,-27.59,;16.74,-29.13,;18.09,-26.83,;19.41,-27.6,;19.41,-29.14,;20.74,-29.92,;20.72,-31.46,;22.05,-32.23,;23.39,-31.47,;23.4,-29.93,;22.07,-29.15,;20.75,-26.84,;20.75,-25.3,;22.08,-27.61,;23.42,-26.85,;23.43,-25.31,;24.76,-24.55,;26.09,-25.33,;27.43,-24.56,;27.43,-23.03,;26.1,-22.25,;24.76,-23.01,;24.75,-27.63,;24.75,-29.17,;26.08,-26.86,;27.41,-27.64,;28.75,-26.88,;30.08,-27.67,;31.42,-26.91,;30.06,-29.21,;31.4,-28.43,;27.4,-29.18,;26.07,-29.94,;28.73,-29.95,;28.72,-31.5,;27.38,-32.26,;27.37,-33.8,;26.04,-34.56,;28.7,-34.58,;30.05,-32.28,;30.04,-33.82,;31.39,-31.52,;32.72,-32.29,;34.05,-31.53,;34.06,-29.99,;35.4,-29.23,;35.41,-27.69,;36.75,-26.93,;36.71,-25.39,;38.04,-24.59,;35.35,-24.65,;35.32,-23.1,;33.96,-22.35,;33.93,-20.81,;35.26,-20.01,;32.57,-20.07,;32.54,-18.52,;31.18,-17.77,;31.15,-16.22,;29.79,-15.48,;29.76,-13.93,;28.4,-13.18,;28.37,-11.64,;29.69,-10.85,;31.05,-11.6,;32.38,-10.8,;33.72,-11.56,;35.05,-10.76,;36.4,-11.52,;37.73,-10.72,;39.07,-11.48,;39.1,-13.03,;40.4,-10.68,;41.76,-11.44,;43.08,-10.64,;44.44,-11.4,;45.77,-10.6,;45.74,-9.05,;47.12,-11.36,;47.15,-12.91,;48.5,-13.66,;49.81,-12.85,;51.17,-13.6,;52.49,-12.8,;53.83,-13.54,;53.88,-15.1,;55.17,-12.76,;56.52,-13.49,;57.84,-12.69,;59.18,-13.42,;60.51,-12.64,;61.85,-13.37,;63.19,-12.58,;64.53,-13.32,;65.86,-12.53,;67.21,-13.26,;68.54,-12.46,;69.87,-13.21,;71.2,-12.41,;72.55,-13.15,;73.88,-12.35,;75.24,-13.07,;76.55,-12.28,;77.89,-13.01,;79.22,-12.21,;80.56,-12.94,;79.18,-10.67,;49.79,-11.31,;48.45,-10.56,;43.06,-9.09,;44.39,-8.3,;41.71,-8.34,;32.71,-33.83,;31.37,-34.59,;34.04,-34.61,;34.02,-36.15,;33.27,-37.49,;32.48,-36.16,;35.35,-36.93,;35.34,-38.47,;36.69,-36.17,;38.02,-36.95,;38.01,-38.49,;36.67,-39.25,;39.34,-39.27,;39.36,-36.19,;39.37,-34.65,;40.68,-36.97,;42.02,-36.22,;42.04,-34.68,;43.38,-33.92,;43.4,-32.38,;44.74,-31.62,;44.75,-30.08,;46.09,-29.33,;43.43,-29.3,;43.35,-37,;43.34,-38.54,;44.69,-36.24,;46.02,-37.03,;46,-38.57,;44.66,-39.32,;44.65,-40.86,;43.31,-41.62,;45.97,-41.65,;47.36,-36.27,;47.37,-34.73,;48.68,-37.05,;50.03,-36.29,;50.04,-34.75,;51.38,-34,;51.4,-32.46,;52.74,-31.7,;52.75,-30.16,;54.09,-29.4,;51.43,-29.38,;51.35,-37.08,;51.34,-38.62,;52.69,-36.32,;54.02,-37.1,;54,-38.64,;55.33,-39.43,;55.31,-40.96,;56.62,-41.74,;57.97,-40.99,;57.99,-39.45,;56.66,-38.66,;55.36,-36.35,;56.69,-37.13,;55.38,-34.81,)| Show InChI InChI=1S/C132H223N31O33/c1-9-132(8,162-122(186)102-73-89(166)78-163(102)124(188)101(79-164)158-120(184)100-77-141-82-148-100)127(192)159-97(72-86-55-62-140-63-56-86)117(181)155-96(71-85-40-28-25-29-41-85)116(180)157-99(75-130(3,4)5)119(183)156-98(74-104(134)168)118(182)150-92(121(185)161-131(6,7)126(191)160-110(83(2)165)123(187)152-91(44-35-59-146-129(138)139)113(177)151-93(51-53-103(133)167)115(179)149-90(43-34-58-145-128(136)137)114(178)154-95(111(135)175)70-84-38-26-24-27-39-84)42-32-33-57-143-107(171)80-196-81-108(172)144-61-37-65-194-67-69-195-68-66-193-64-36-60-142-106(170)54-52-94(125(189)190)153-112(176)88-49-47-87(48-50-88)76-147-105(169)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-109(173)174/h55-56,62-63,77,82-85,87-99,101-102,110,164-166H,9-54,57-61,64-76,78-81H2,1-8H3,(H2,133,167)(H2,134,168)(H2,135,175)(H,141,148)(H,142,170)(H,143,171)(H,144,172)(H,147,169)(H,149,179)(H,150,182)(H,151,177)(H,152,187)(H,153,176)(H,154,178)(H,155,181)(H,156,183)(H,157,180)(H,158,184)(H,159,192)(H,160,191)(H,161,185)(H,162,186)(H,173,174)(H,189,190)(H4,136,137,145)(H4,138,139,146)/t83-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,101+,102-,110+,132+/m1/s1 | PDB
Reactome pathway
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation ... |
Bioorg Med Chem 26: 566-572 (2018)
Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355934
(CHEMBL1910404)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCC[C@]2(CC(C)(C)OC2=O)C1 |r| Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1 | PDB
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MMDB
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Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50189617
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r| Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| Purchase
CHEMBL
MCE
MMDB
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UniChem
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| PDB
Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355923
(CHEMBL1910393)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C(=O)O1 Show InChI InChI=1S/C30H34N2O3/c1-29(2)19-30(28(34)35-29)14-7-15-32(20-30)23-12-16-31(17-13-23)27(33)26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26/h3-6,8-11,18,23H,7,12-17,19-20H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355931
(CHEMBL1910401)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(NC(=O)NC3CCCCC3)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C31H42N4O4S/c1-30(2)19-31(28(37)39-30)15-8-16-35(20-31)22-13-17-34(18-14-22)27(36)25-23-11-6-7-12-24(23)40-26(25)33-29(38)32-21-9-4-3-5-10-21/h6-7,11-12,21-22H,3-5,8-10,13-20H2,1-2H3,(H2,32,33,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355930
(CHEMBL1910400)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34) | PDB
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| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355928
(CHEMBL1910398)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(NC(N)=O)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C25H32N4O4S/c1-24(2)14-25(22(31)33-24)10-5-11-29(15-25)16-8-12-28(13-9-16)21(30)19-17-6-3-4-7-18(17)34-20(19)27-23(26)32/h3-4,6-7,16H,5,8-15H2,1-2H3,(H3,26,27,32) | PDB
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PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355929
(CHEMBL1910399)Show SMILES CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C26H34N4O4S/c1-25(2)15-26(23(32)34-25)11-6-12-30(16-26)17-9-13-29(14-10-17)22(31)20-18-7-4-5-8-19(18)35-21(20)28-24(33)27-3/h4-5,7-8,17H,6,9-16H2,1-3H3,(H2,27,28,33) | PDB
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| n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355927
(CHEMBL1910397)Show SMILES CC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C26H33N3O4S/c1-17(30)27-22-21(19-7-4-5-8-20(19)34-22)23(31)28-13-9-18(10-14-28)29-12-6-11-26(16-29)15-25(2,3)33-24(26)32/h4-5,7-8,18H,6,9-16H2,1-3H3,(H,27,30) | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355917
(CHEMBL1910387)Show SMILES CCN(CC)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12 Show InChI InChI=1S/C30H37N3O2/c1-3-31(4-2)29(34)24-12-9-17-33(21-24)25-15-18-32(19-16-25)30(35)28-26-13-7-5-10-22(26)20-23-11-6-8-14-27(23)28/h5-8,10-11,13-14,20,24-25H,3-4,9,12,15-19,21H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355922
(CHEMBL1910392)Show SMILES CC1CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C(=O)O1 Show InChI InChI=1S/C29H32N2O3/c1-20-18-29(28(33)34-20)13-6-14-31(19-29)23-11-15-30(16-12-23)27(32)26-24-9-4-2-7-21(24)17-22-8-3-5-10-25(22)26/h2-5,7-10,17,20,23H,6,11-16,18-19H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355920
(CHEMBL1910390)Show SMILES CCN1CCC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C1=O Show InChI InChI=1S/C30H35N3O2/c1-2-31-19-15-30(29(31)35)14-7-16-33(21-30)24-12-17-32(18-13-24)28(34)27-25-10-5-3-8-22(25)20-23-9-4-6-11-26(23)27/h3-6,8-11,20,24H,2,7,12-19,21H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355918
(CHEMBL1910388)Show SMILES CCN(CC)C(=O)c1cccc(c1)N1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12 Show InChI InChI=1S/C30H31N3O2/c1-3-31(4-2)29(34)24-12-9-13-25(21-24)32-16-18-33(19-17-32)30(35)28-26-14-7-5-10-22(26)20-23-11-6-8-15-27(23)28/h5-15,20-21H,3-4,16-19H2,1-2H3 | PDB
MMDB
Reactome pathway
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355931
(CHEMBL1910401)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(NC(=O)NC3CCCCC3)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C31H42N4O4S/c1-30(2)19-31(28(37)39-30)15-8-16-35(20-31)22-13-17-34(18-14-22)27(36)25-23-11-6-7-12-24(23)40-26(25)33-29(38)32-21-9-4-3-5-10-21/h6-7,11-12,21-22H,3-5,8-10,13-20H2,1-2H3,(H2,32,33,38) | PDB
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| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355921
(CHEMBL1910391)Show SMILES CCN1CCCC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C1=O Show InChI InChI=1S/C31H37N3O2/c1-2-32-17-7-15-31(30(32)36)16-8-18-34(22-31)25-13-19-33(20-14-25)29(35)28-26-11-5-3-9-23(26)21-24-10-4-6-12-27(24)28/h3-6,9-12,21,25H,2,7-8,13-20,22H2,1H3 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50382055
(CHEMBL2024606)Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1ccc(OCCOC)cc1Oc1ncc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C23H26ClF3N2O6S/c1-3-4-5-12-36(31,32)29-21(30)9-7-16-6-8-18(34-11-10-33-2)14-20(16)35-22-19(24)13-17(15-28-22)23(25,26)27/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,29,30)/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 3332-58 (2012)
Article DOI: 10.1016/j.bmc.2012.03.036
BindingDB Entry DOI: 10.7270/Q2NK3G26 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355923
(CHEMBL1910393)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C(=O)O1 Show InChI InChI=1S/C30H34N2O3/c1-29(2)19-30(28(34)35-29)14-7-15-32(20-30)23-12-16-31(17-13-23)27(33)26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26/h3-6,8-11,18,23H,7,12-17,19-20H2,1-2H3 | PDB
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| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355925
(CHEMBL1910395)Show SMILES Cc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C25H32N2O3S/c1-17-21(19-7-4-5-8-20(19)31-17)22(28)26-13-9-18(10-14-26)27-12-6-11-25(16-27)15-24(2,3)30-23(25)29/h4-5,7-8,18H,6,9-16H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Phosphatidylcholine:ceramide cholinephosphotransferase 2
(Homo sapiens (Human)) | BDBM50282210
(CHEMBL4162182)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3 | Reactome pathway
KEGG
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| Article
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| n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Inhibition of human SMS2 expressed in HEK293T cells using C2-ceramide as substrate preincubated for 60 mins followed by substrate addition measured a... |
Eur J Med Chem 136: 283-293 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9 |
More data for this
Ligand-Target Pair | |
Phosphatidylcholine:ceramide cholinephosphotransferase 2
(Homo sapiens (Human)) | BDBM50282210
(CHEMBL4162182)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3 | Reactome pathway
KEGG
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| Article
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| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of thymidylate synthase obtained from human |
Eur J Med Chem 136: 283-293 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9 |
More data for this
Ligand-Target Pair | |
B-cell lymphoma 6 protein
(Homo sapiens) | BDBM50266780
(CHEMBL4077392)Show InChI InChI=1S/C18H15ClN6O/c19-14-10-22-18(21-9-11-2-1-5-20-8-11)25-17(14)23-13-3-4-15-12(6-13)7-16(26)24-15/h1-6,8,10H,7,9H2,(H,24,26)(H2,21,22,23,25) | PDB
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| PDB
Article
PubMed
| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated C-terminal BCOR (unknown origin) binding to wild-type BCL6 BTB domain (5 to 129 amino acid residues) (unknown origin) by E... |
J Med Chem 60: 4358-4368 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00313
BindingDB Entry DOI: 10.7270/Q2VM4FQW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50189617
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r| Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1 | PDB
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| Article
PubMed
| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355917
(CHEMBL1910387)Show SMILES CCN(CC)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12 Show InChI InChI=1S/C30H37N3O2/c1-3-31(4-2)29(34)24-12-9-17-33(21-24)25-15-18-32(19-16-25)30(35)28-26-13-7-5-10-22(26)20-23-11-6-8-14-27(23)28/h5-8,10-11,13-14,20,24-25H,3-4,9,12,15-19,21H2,1-2H3 | PDB
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| CHEMBL
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PC sid
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PubMed
| n/a | n/a | 720 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355926
(CHEMBL1910396)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(N)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C24H31N3O3S/c1-23(2)14-24(22(29)30-23)10-5-11-27(15-24)16-8-12-26(13-9-16)21(28)19-17-6-3-4-7-18(17)31-20(19)25/h3-4,6-7,16H,5,8-15,25H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355924
(CHEMBL1910394)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2csc3ccccc23)C(=O)O1 Show InChI InChI=1S/C24H30N2O3S/c1-23(2)15-24(22(28)29-23)10-5-11-26(16-24)17-8-12-25(13-9-17)21(27)19-14-30-20-7-4-3-6-18(19)20/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3 | PDB
MMDB
Reactome pathway
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PC sid
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PubMed
| n/a | n/a | 880 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Phosphatidylcholine:ceramide cholinephosphotransferase 2
(Homo sapiens (Human)) | BDBM50282210
(CHEMBL4162182)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 950 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Inhibition of human SMS2 |
Eur J Med Chem 136: 283-293 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355918
(CHEMBL1910388)Show SMILES CCN(CC)C(=O)c1cccc(c1)N1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12 Show InChI InChI=1S/C30H31N3O2/c1-3-31(4-2)29(34)24-12-9-13-25(21-24)32-16-18-33(19-17-32)30(35)28-26-14-7-5-10-22(26)20-23-11-6-8-15-27(23)28/h5-15,20-21H,3-4,16-19H2,1-2H3 | PDB
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PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Phosphatidylcholine:ceramide cholinephosphotransferase 1
(Homo sapiens (Human)) | BDBM50282224
(CHEMBL4172856)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3 | PDB
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| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Limited
Curated by ChEMBL
| Assay Description
Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes. |
Eur J Med Chem 136: 283-293 (2017)
Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355932
(CHEMBL1910402)Show SMILES CCCS(=O)(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C27H37N3O5S2/c1-4-16-37(33,34)28-23-22(20-8-5-6-9-21(20)36-23)24(31)29-14-10-19(11-15-29)30-13-7-12-27(18-30)17-26(2,3)35-25(27)32/h5-6,8-9,19,28H,4,7,10-18H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355922
(CHEMBL1910392)Show SMILES CC1CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C(=O)O1 Show InChI InChI=1S/C29H32N2O3/c1-20-18-29(28(33)34-20)13-6-14-31(19-29)23-11-15-30(16-12-23)27(32)26-24-9-4-2-7-21(24)17-22-8-3-5-10-25(22)26/h2-5,7-10,17,20,23H,6,11-16,18-19H2,1H3 | PDB
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PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
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