Found 1530 hits with Last Name = 'field' and Initial = 'm' 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 |
|---|
Receptor activity-modifying protein 1
(PIG) | BDBM85836
([N-benzol]h alpha-CGRP8-37)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NCc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:173.178,63.66,172.175,147.148,131.132,122.123,204.207,108.109,69.70,17.21,25.32,83.84,218.221,50.51,wD:158.160,179.182,187.190,139.140,198.201,115.116,4.4,77.78,36.43,94.95,46.47,168.172,213.217,12.12,(77.08,2.16,;77.08,.62,;75.75,-.15,;78.41,-.15,;78.41,-1.69,;79.75,-2.46,;81.08,-1.69,;81.08,-.15,;82.42,-2.46,;83.75,-1.69,;85.08,-2.46,;85.08,-4,;86.42,-1.69,;86.42,-.15,;87.75,-2.46,;89.08,-1.69,;89.08,-.15,;90.42,-2.46,;90.42,-4,;91.75,-4.77,;91.75,-6.31,;93.08,-4,;91.75,-1.69,;91.75,-.15,;90.42,.62,;93.08,.62,;94.42,-.15,;94.42,-1.69,;95.75,-2.46,;95.75,-4,;97.09,-4.77,;97.09,-6.31,;98.42,-4,;93.08,2.16,;94.42,2.93,;95.75,2.16,;94.42,4.47,;93.08,5.24,;93.08,6.79,;91.84,7.69,;92.31,9.15,;93.85,9.15,;94.33,7.69,;95.75,5.24,;97.09,4.47,;97.09,2.93,;98.42,5.24,;99.75,4.47,;101.09,5.24,;101.09,6.79,;102.42,4.47,;103.75,5.24,;103.75,6.78,;105.09,7.55,;105.09,9.1,;106.42,9.87,;107.76,9.1,;109.09,9.87,;107.76,7.55,;106.42,6.78,;102.42,2.93,;103.75,2.16,;101.09,2.16,;98.42,6.79,;97.09,7.56,;99.75,7.56,;77.08,-2.46,;75.75,-1.69,;77.08,-4,;75.75,-4.77,;75.75,-6.31,;77.08,-7.08,;77.08,-8.62,;78.41,-6.31,;74.41,-4,;74.41,-2.46,;73.08,-4.77,;71.75,-4,;71.75,-2.46,;73.08,-1.69,;70.41,-4.77,;70.41,-6.31,;69.08,-4,;67.74,-4.77,;67.74,-6.31,;69.08,-7.08,;69.08,-8.62,;70.41,-9.39,;70.41,-10.93,;71.75,-11.7,;69.08,-11.7,;66.41,-4,;66.41,-2.46,;65.08,-4.77,;63.74,-4,;63.74,-2.46,;65.08,-1.69,;62.41,-4.77,;62.41,-6.31,;61.08,-4,;59.74,-4.77,;58.41,-4,;58.41,-2.46,;57.07,-4.77,;55.74,-4,;54.41,-4.77,;54.41,-6.31,;53.07,-4,;51.74,-4.77,;51.74,-6.31,;53.07,-7.08,;50.41,-7.08,;50.41,-4,;50.41,-2.46,;49.07,-4.77,;47.74,-4,;47.74,-2.46,;49.07,-1.69,;46.41,-1.69,;46.41,-4.77,;46.41,-6.31,;45.07,-4,;43.74,-4.77,;43.74,-6.31,;45.07,-7.08,;45.07,-8.62,;46.41,-9.39,;46.41,-10.93,;42.4,-4,;42.4,-2.46,;41.07,-4.77,;39.74,-4,;38.4,-4.77,;38.4,-6.31,;37.07,-7.08,;39.74,-7.08,;39.74,-2.46,;41.07,-1.69,;38.4,-1.69,;38.4,-.15,;39.74,.62,;39.74,2.16,;41.07,2.93,;38.4,2.93,;37.07,.62,;37.07,2.16,;35.74,-.15,;34.4,.62,;33.07,-.15,;33.07,-1.69,;31.73,-2.46,;31.73,-4,;33.07,-4.77,;34.4,-4,;34.4,-2.46,;34.4,2.16,;35.74,2.93,;33.07,2.93,;33.07,4.47,;34.4,5.24,;34.4,6.79,;35.74,4.47,;31.73,5.24,;30.4,4.47,;31.73,6.79,;32.98,7.69,;32.5,9.15,;30.96,9.15,;30.49,7.69,;29.02,7.21,;28.7,5.71,;27.88,8.24,;26.41,7.77,;26.09,6.26,;27.24,5.23,;24.63,5.79,;25.27,8.8,;25.59,10.31,;23.81,8.32,;22.66,9.35,;22.98,10.86,;21.84,11.89,;22.16,13.4,;20.37,11.42,;21.2,8.88,;20.05,9.91,;20.88,7.37,;19.41,6.9,;18.27,7.93,;16.8,7.45,;18.59,9.43,;19.09,5.39,;20.24,4.36,;17.63,4.91,;17.31,3.41,;15.84,2.93,;14.7,3.96,;15.52,1.42,;14.06,.95,;12.91,1.98,;11.45,1.5,;13.74,-.56,;14.88,-1.59,;12.27,-1.03,;11.95,-2.54,;13.1,-3.57,;12.78,-5.08,;13.92,-6.11,;13.6,-7.61,;14.74,-8.64,;10.49,-3.02,;9.34,-1.99,;10.17,-4.52,;8.7,-5,;7.56,-3.97,;8.38,-6.5,;9.53,-7.53,;6.92,-6.98,;6.6,-8.49,;7.74,-9.52,;7.42,-11.02,;5.96,-11.5,;5.64,-13.01,;6.78,-14.04,;8.25,-13.56,;8.57,-12.05,;5.13,-8.96,;3.99,-7.93,;4.81,-10.47,)| Show InChI InChI=1S/C146H236N44O39/c1-71(2)52-93(168-109(201)65-162-120(205)79(17)166-127(212)94(53-72(3)4)175-125(210)90(40-31-49-158-145(153)154)170-130(215)97(57-86-62-157-70-165-86)180-143(228)118(82(20)195)189-139(224)112(74(7)8)161-61-85-43-45-87(196)46-44-85)128(213)176-95(54-73(5)6)129(214)183-103(69-193)136(221)172-91(41-32-50-159-146(155)156)126(211)182-101(67-191)122(207)163-63-108(200)160-64-111(203)184-114(76(11)12)141(226)186-115(77(13)14)140(225)173-89(39-28-30-48-148)124(209)178-98(58-105(149)197)132(217)179-99(59-106(150)198)131(216)177-96(56-84-36-25-22-26-37-84)133(218)187-116(78(15)16)144(229)190-51-33-42-104(190)137(222)188-117(81(19)194)142(227)181-100(60-107(151)199)134(219)185-113(75(9)10)138(223)164-66-110(202)169-102(68-192)135(220)171-88(38-27-29-47-147)123(208)167-80(18)121(206)174-92(119(152)204)55-83-34-23-21-24-35-83/h21-26,34-37,43-46,62,70-82,88-104,112-118,161,191-196H,27-33,38-42,47-61,63-69,147-148H2,1-20H3,(H2,149,197)(H2,150,198)(H2,151,199)(H2,152,204)(H,157,165)(H,160,200)(H,162,205)(H,163,207)(H,164,223)(H,166,212)(H,167,208)(H,168,201)(H,169,202)(H,170,215)(H,171,220)(H,172,221)(H,173,225)(H,174,206)(H,175,210)(H,176,213)(H,177,216)(H,178,209)(H,179,217)(H,180,228)(H,181,227)(H,182,211)(H,183,214)(H,184,203)(H,185,219)(H,186,226)(H,187,218)(H,188,222)(H,189,224)(H4,153,154,158)(H4,155,156,159)/t79-,80-,81+,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,112-,113-,114-,115-,116-,117-,118-/m0/s1 | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Receptor activity-modifying protein 1
(PIG) | BDBM85837
(h alpha-CGRP)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-[#6]-[#6]-1-[#6]-[#7]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#16])-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6]-[#16])-[#7]-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#8])-[#6](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6])-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](-[#7])=O Show InChI InChI=1S/C163H273N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,73-88,91-111,120-128,175,182,215-221,264-265H,31-37,42-72,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177) | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(PIG) | BDBM85837
(h alpha-CGRP)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-[#6]-[#6]-1-[#6]-[#7]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#16])-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6]-[#16])-[#7]-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#8])-[#6](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6])-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](-[#7])=O Show InChI InChI=1S/C163H273N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,73-88,91-111,120-128,175,182,215-221,264-265H,31-37,42-72,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(PIG) | BDBM85836
([N-benzol]h alpha-CGRP8-37)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NCc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:173.178,63.66,172.175,147.148,131.132,122.123,204.207,108.109,69.70,17.21,25.32,83.84,218.221,50.51,wD:158.160,179.182,187.190,139.140,198.201,115.116,4.4,77.78,36.43,94.95,46.47,168.172,213.217,12.12,(77.08,2.16,;77.08,.62,;75.75,-.15,;78.41,-.15,;78.41,-1.69,;79.75,-2.46,;81.08,-1.69,;81.08,-.15,;82.42,-2.46,;83.75,-1.69,;85.08,-2.46,;85.08,-4,;86.42,-1.69,;86.42,-.15,;87.75,-2.46,;89.08,-1.69,;89.08,-.15,;90.42,-2.46,;90.42,-4,;91.75,-4.77,;91.75,-6.31,;93.08,-4,;91.75,-1.69,;91.75,-.15,;90.42,.62,;93.08,.62,;94.42,-.15,;94.42,-1.69,;95.75,-2.46,;95.75,-4,;97.09,-4.77,;97.09,-6.31,;98.42,-4,;93.08,2.16,;94.42,2.93,;95.75,2.16,;94.42,4.47,;93.08,5.24,;93.08,6.79,;91.84,7.69,;92.31,9.15,;93.85,9.15,;94.33,7.69,;95.75,5.24,;97.09,4.47,;97.09,2.93,;98.42,5.24,;99.75,4.47,;101.09,5.24,;101.09,6.79,;102.42,4.47,;103.75,5.24,;103.75,6.78,;105.09,7.55,;105.09,9.1,;106.42,9.87,;107.76,9.1,;109.09,9.87,;107.76,7.55,;106.42,6.78,;102.42,2.93,;103.75,2.16,;101.09,2.16,;98.42,6.79,;97.09,7.56,;99.75,7.56,;77.08,-2.46,;75.75,-1.69,;77.08,-4,;75.75,-4.77,;75.75,-6.31,;77.08,-7.08,;77.08,-8.62,;78.41,-6.31,;74.41,-4,;74.41,-2.46,;73.08,-4.77,;71.75,-4,;71.75,-2.46,;73.08,-1.69,;70.41,-4.77,;70.41,-6.31,;69.08,-4,;67.74,-4.77,;67.74,-6.31,;69.08,-7.08,;69.08,-8.62,;70.41,-9.39,;70.41,-10.93,;71.75,-11.7,;69.08,-11.7,;66.41,-4,;66.41,-2.46,;65.08,-4.77,;63.74,-4,;63.74,-2.46,;65.08,-1.69,;62.41,-4.77,;62.41,-6.31,;61.08,-4,;59.74,-4.77,;58.41,-4,;58.41,-2.46,;57.07,-4.77,;55.74,-4,;54.41,-4.77,;54.41,-6.31,;53.07,-4,;51.74,-4.77,;51.74,-6.31,;53.07,-7.08,;50.41,-7.08,;50.41,-4,;50.41,-2.46,;49.07,-4.77,;47.74,-4,;47.74,-2.46,;49.07,-1.69,;46.41,-1.69,;46.41,-4.77,;46.41,-6.31,;45.07,-4,;43.74,-4.77,;43.74,-6.31,;45.07,-7.08,;45.07,-8.62,;46.41,-9.39,;46.41,-10.93,;42.4,-4,;42.4,-2.46,;41.07,-4.77,;39.74,-4,;38.4,-4.77,;38.4,-6.31,;37.07,-7.08,;39.74,-7.08,;39.74,-2.46,;41.07,-1.69,;38.4,-1.69,;38.4,-.15,;39.74,.62,;39.74,2.16,;41.07,2.93,;38.4,2.93,;37.07,.62,;37.07,2.16,;35.74,-.15,;34.4,.62,;33.07,-.15,;33.07,-1.69,;31.73,-2.46,;31.73,-4,;33.07,-4.77,;34.4,-4,;34.4,-2.46,;34.4,2.16,;35.74,2.93,;33.07,2.93,;33.07,4.47,;34.4,5.24,;34.4,6.79,;35.74,4.47,;31.73,5.24,;30.4,4.47,;31.73,6.79,;32.98,7.69,;32.5,9.15,;30.96,9.15,;30.49,7.69,;29.02,7.21,;28.7,5.71,;27.88,8.24,;26.41,7.77,;26.09,6.26,;27.24,5.23,;24.63,5.79,;25.27,8.8,;25.59,10.31,;23.81,8.32,;22.66,9.35,;22.98,10.86,;21.84,11.89,;22.16,13.4,;20.37,11.42,;21.2,8.88,;20.05,9.91,;20.88,7.37,;19.41,6.9,;18.27,7.93,;16.8,7.45,;18.59,9.43,;19.09,5.39,;20.24,4.36,;17.63,4.91,;17.31,3.41,;15.84,2.93,;14.7,3.96,;15.52,1.42,;14.06,.95,;12.91,1.98,;11.45,1.5,;13.74,-.56,;14.88,-1.59,;12.27,-1.03,;11.95,-2.54,;13.1,-3.57,;12.78,-5.08,;13.92,-6.11,;13.6,-7.61,;14.74,-8.64,;10.49,-3.02,;9.34,-1.99,;10.17,-4.52,;8.7,-5,;7.56,-3.97,;8.38,-6.5,;9.53,-7.53,;6.92,-6.98,;6.6,-8.49,;7.74,-9.52,;7.42,-11.02,;5.96,-11.5,;5.64,-13.01,;6.78,-14.04,;8.25,-13.56,;8.57,-12.05,;5.13,-8.96,;3.99,-7.93,;4.81,-10.47,)| Show InChI InChI=1S/C146H236N44O39/c1-71(2)52-93(168-109(201)65-162-120(205)79(17)166-127(212)94(53-72(3)4)175-125(210)90(40-31-49-158-145(153)154)170-130(215)97(57-86-62-157-70-165-86)180-143(228)118(82(20)195)189-139(224)112(74(7)8)161-61-85-43-45-87(196)46-44-85)128(213)176-95(54-73(5)6)129(214)183-103(69-193)136(221)172-91(41-32-50-159-146(155)156)126(211)182-101(67-191)122(207)163-63-108(200)160-64-111(203)184-114(76(11)12)141(226)186-115(77(13)14)140(225)173-89(39-28-30-48-148)124(209)178-98(58-105(149)197)132(217)179-99(59-106(150)198)131(216)177-96(56-84-36-25-22-26-37-84)133(218)187-116(78(15)16)144(229)190-51-33-42-104(190)137(222)188-117(81(19)194)142(227)181-100(60-107(151)199)134(219)185-113(75(9)10)138(223)164-66-110(202)169-102(68-192)135(220)171-88(38-27-29-47-147)123(208)167-80(18)121(206)174-92(119(152)204)55-83-34-23-21-24-35-83/h21-26,34-37,43-46,62,70-82,88-104,112-118,161,191-196H,27-33,38-42,47-61,63-69,147-148H2,1-20H3,(H2,149,197)(H2,150,198)(H2,151,199)(H2,152,204)(H,157,165)(H,160,200)(H,162,205)(H,163,207)(H,164,223)(H,166,212)(H,167,208)(H,168,201)(H,169,202)(H,170,215)(H,171,220)(H,172,221)(H,173,225)(H,174,206)(H,175,210)(H,176,213)(H,177,216)(H,178,209)(H,179,217)(H,180,228)(H,181,227)(H,182,211)(H,183,214)(H,184,203)(H,185,219)(H,186,226)(H,187,218)(H,188,222)(H,189,224)(H4,153,154,158)(H4,155,156,159)/t79-,80-,81+,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,112-,113-,114-,115-,116-,117-,118-/m0/s1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
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| PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50468028
(CHEMBL4290236)Show InChI InChI=1S/C19H18O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,9H,4-5,8H2,1-3H3 | PDB
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| Article
PubMed
| 0.328 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate |
J Nat Prod 81: 2410-2418 (2018)
Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50468026
(CHEMBL4293626)Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c3CCCC(C)(C)c3ccc21 |r| Show InChI InChI=1S/C19H20O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 | PDB
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| Article
PubMed
| 0.417 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate |
J Nat Prod 81: 2410-2418 (2018)
Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350329
(CHEMBL1812859)Show InChI InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | PDB
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| Article
PubMed
| 0.840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(RAT) | BDBM86231
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4| Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 297: 718-26 (2001)
BindingDB Entry DOI: 10.7270/Q28G8J85 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(RAT) | BDBM50109647
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 297: 718-26 (2001)
BindingDB Entry DOI: 10.7270/Q28G8J85 |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50290032
(2-[1-(4-Chloro-benzyl)-1,2,3,6-tetrahydro-pyridin-...)Show SMILES Clc1ccc(CN2CCC(=CC2)c2nc3ccccc3s2)cc1 |c:9| Show InChI InChI=1S/C19H17ClN2S/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19/h1-9H,10-13H2 | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells |
Bioorg Med Chem Lett 7: 2211-2216 (1997)
Article DOI: 10.1016/S0960-894X(97)00402-2
BindingDB Entry DOI: 10.7270/Q2QR4X46 |
More data for this
Ligand-Target Pair | |
Receptor activity-modifying protein 1
(PIG) | BDBM85840
([N-acetyl]h alpha-CGRP8-37)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:168.172,58.60,167.169,142.142,126.126,117.117,199.201,103.103,64.64,17.21,25.32,78.78,213.215,50.51,wD:153.154,174.176,182.184,134.134,193.195,110.110,4.4,72.72,36.43,89.89,46.47,163.166,208.211,12.12,(77.08,2.16,;77.08,.62,;75.75,-.15,;78.41,-.15,;78.41,-1.69,;79.75,-2.46,;81.08,-1.69,;81.08,-.15,;82.42,-2.46,;83.75,-1.69,;85.08,-2.46,;85.08,-4,;86.42,-1.69,;86.42,-.15,;87.75,-2.46,;89.08,-1.69,;89.08,-.15,;90.42,-2.46,;90.42,-4,;91.75,-4.77,;91.75,-6.31,;93.08,-4,;91.75,-1.69,;91.75,-.15,;90.42,.62,;93.08,.62,;94.42,-.15,;94.42,-1.69,;95.75,-2.46,;95.75,-4,;97.09,-4.77,;97.09,-6.31,;98.42,-4,;93.08,2.16,;94.42,2.93,;95.75,2.16,;94.42,4.47,;93.08,5.24,;93.08,6.79,;91.84,7.69,;92.31,9.15,;93.85,9.15,;94.33,7.69,;95.75,5.24,;97.09,4.47,;97.09,2.93,;98.42,5.24,;99.75,4.47,;101.09,5.24,;101.09,6.79,;102.42,4.47,;103.75,5.24,;103.75,6.78,;105.09,7.55,;102.42,7.55,;102.42,2.93,;103.75,2.16,;101.09,2.16,;98.42,6.79,;97.09,7.56,;99.75,7.56,;77.08,-2.46,;75.75,-1.69,;77.08,-4,;75.75,-4.77,;75.75,-6.31,;77.08,-7.08,;77.08,-8.62,;78.41,-6.31,;74.41,-4,;74.41,-2.46,;73.08,-4.77,;71.75,-4,;71.75,-2.46,;73.08,-1.69,;70.41,-4.77,;70.41,-6.31,;69.08,-4,;67.74,-4.77,;67.74,-6.31,;69.08,-7.08,;69.08,-8.62,;70.41,-9.39,;70.41,-10.93,;71.75,-11.7,;69.08,-11.7,;66.41,-4,;66.41,-2.46,;65.08,-4.77,;63.74,-4,;63.74,-2.46,;65.08,-1.69,;62.41,-4.77,;62.41,-6.31,;61.08,-4,;59.74,-4.77,;58.41,-4,;58.41,-2.46,;57.07,-4.77,;55.74,-4,;54.41,-4.77,;54.41,-6.31,;53.07,-4,;51.74,-4.77,;51.74,-6.31,;53.07,-7.08,;50.41,-7.08,;50.41,-4,;50.41,-2.46,;49.07,-4.77,;47.74,-4,;47.74,-2.46,;49.07,-1.69,;46.41,-1.69,;46.41,-4.77,;46.41,-6.31,;45.07,-4,;43.74,-4.77,;43.74,-6.31,;45.07,-7.08,;45.07,-8.62,;46.41,-9.39,;46.41,-10.93,;42.4,-4,;42.4,-2.46,;41.07,-4.77,;39.74,-4,;38.4,-4.77,;38.4,-6.31,;37.07,-7.08,;39.74,-7.08,;39.74,-2.46,;41.07,-1.69,;38.4,-1.69,;38.4,-.15,;39.74,.62,;39.74,2.16,;41.07,2.93,;38.4,2.93,;37.07,.62,;37.07,2.16,;35.74,-.15,;34.4,.62,;33.07,-.15,;33.07,-1.69,;31.73,-2.46,;31.73,-4,;33.07,-4.77,;34.4,-4,;34.4,-2.46,;34.4,2.16,;35.74,2.93,;33.07,2.93,;33.07,4.47,;34.4,5.24,;34.4,6.79,;35.74,4.47,;31.73,5.24,;30.4,4.47,;31.73,6.79,;32.98,7.69,;32.5,9.15,;30.96,9.15,;30.49,7.69,;29.02,7.21,;28.7,5.71,;27.88,8.24,;26.41,7.77,;26.09,6.26,;27.24,5.23,;24.63,5.79,;25.27,8.8,;25.59,10.31,;23.81,8.32,;22.66,9.35,;22.98,10.86,;21.84,11.89,;22.16,13.4,;20.37,11.42,;21.2,8.88,;20.05,9.91,;20.88,7.37,;19.41,6.9,;18.27,7.93,;16.8,7.45,;18.59,9.43,;19.09,5.39,;20.24,4.36,;17.63,4.91,;17.31,3.41,;15.84,2.93,;14.7,3.96,;15.52,1.42,;14.06,.95,;12.91,1.98,;11.45,1.5,;13.74,-.56,;14.88,-1.59,;12.27,-1.03,;11.95,-2.54,;13.1,-3.57,;12.78,-5.08,;13.92,-6.11,;13.6,-7.61,;14.74,-8.64,;10.49,-3.02,;9.34,-1.99,;10.17,-4.52,;8.7,-5,;7.56,-3.97,;8.38,-6.5,;9.53,-7.53,;6.92,-6.98,;6.6,-8.49,;7.74,-9.52,;7.42,-11.02,;5.96,-11.5,;5.64,-13.01,;6.78,-14.04,;8.25,-13.56,;8.57,-12.05,;5.13,-8.96,;3.99,-7.93,;4.81,-10.47,)| Show InChI InChI=1S/C141H232N44O39/c1-67(2)49-88(163-104(196)61-156-115(200)75(17)160-122(207)89(50-68(3)4)170-120(205)85(41-32-46-153-140(148)149)165-125(210)92(54-82-58-152-66-159-82)175-138(223)113(78(20)190)184-135(220)108(71(9)10)162-79(21)191)123(208)171-90(51-69(5)6)124(209)178-98(65-188)131(216)167-86(42-33-47-154-141(150)151)121(206)177-96(63-186)117(202)157-59-103(195)155-60-106(198)179-109(72(11)12)136(221)181-110(73(13)14)134(219)168-84(40-29-31-45-143)119(204)173-93(55-100(144)192)127(212)174-94(56-101(145)193)126(211)172-91(53-81-37-26-23-27-38-81)128(213)182-111(74(15)16)139(224)185-48-34-43-99(185)132(217)183-112(77(19)189)137(222)176-95(57-102(146)194)129(214)180-107(70(7)8)133(218)158-62-105(197)164-97(64-187)130(215)166-83(39-28-30-44-142)118(203)161-76(18)116(201)169-87(114(147)199)52-80-35-24-22-25-36-80/h22-27,35-38,58,66-78,83-99,107-113,186-190H,28-34,39-57,59-65,142-143H2,1-21H3,(H2,144,192)(H2,145,193)(H2,146,194)(H2,147,199)(H,152,159)(H,155,195)(H,156,200)(H,157,202)(H,158,218)(H,160,207)(H,161,203)(H,162,191)(H,163,196)(H,164,197)(H,165,210)(H,166,215)(H,167,216)(H,168,219)(H,169,201)(H,170,205)(H,171,208)(H,172,211)(H,173,204)(H,174,212)(H,175,223)(H,176,222)(H,177,206)(H,178,209)(H,179,198)(H,180,214)(H,181,221)(H,182,213)(H,183,217)(H,184,220)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77+,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-,110-,111-,112-,113-/m0/s1 | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(PIG) | BDBM85840
([N-acetyl]h alpha-CGRP8-37)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:168.172,58.60,167.169,142.142,126.126,117.117,199.201,103.103,64.64,17.21,25.32,78.78,213.215,50.51,wD:153.154,174.176,182.184,134.134,193.195,110.110,4.4,72.72,36.43,89.89,46.47,163.166,208.211,12.12,(77.08,2.16,;77.08,.62,;75.75,-.15,;78.41,-.15,;78.41,-1.69,;79.75,-2.46,;81.08,-1.69,;81.08,-.15,;82.42,-2.46,;83.75,-1.69,;85.08,-2.46,;85.08,-4,;86.42,-1.69,;86.42,-.15,;87.75,-2.46,;89.08,-1.69,;89.08,-.15,;90.42,-2.46,;90.42,-4,;91.75,-4.77,;91.75,-6.31,;93.08,-4,;91.75,-1.69,;91.75,-.15,;90.42,.62,;93.08,.62,;94.42,-.15,;94.42,-1.69,;95.75,-2.46,;95.75,-4,;97.09,-4.77,;97.09,-6.31,;98.42,-4,;93.08,2.16,;94.42,2.93,;95.75,2.16,;94.42,4.47,;93.08,5.24,;93.08,6.79,;91.84,7.69,;92.31,9.15,;93.85,9.15,;94.33,7.69,;95.75,5.24,;97.09,4.47,;97.09,2.93,;98.42,5.24,;99.75,4.47,;101.09,5.24,;101.09,6.79,;102.42,4.47,;103.75,5.24,;103.75,6.78,;105.09,7.55,;102.42,7.55,;102.42,2.93,;103.75,2.16,;101.09,2.16,;98.42,6.79,;97.09,7.56,;99.75,7.56,;77.08,-2.46,;75.75,-1.69,;77.08,-4,;75.75,-4.77,;75.75,-6.31,;77.08,-7.08,;77.08,-8.62,;78.41,-6.31,;74.41,-4,;74.41,-2.46,;73.08,-4.77,;71.75,-4,;71.75,-2.46,;73.08,-1.69,;70.41,-4.77,;70.41,-6.31,;69.08,-4,;67.74,-4.77,;67.74,-6.31,;69.08,-7.08,;69.08,-8.62,;70.41,-9.39,;70.41,-10.93,;71.75,-11.7,;69.08,-11.7,;66.41,-4,;66.41,-2.46,;65.08,-4.77,;63.74,-4,;63.74,-2.46,;65.08,-1.69,;62.41,-4.77,;62.41,-6.31,;61.08,-4,;59.74,-4.77,;58.41,-4,;58.41,-2.46,;57.07,-4.77,;55.74,-4,;54.41,-4.77,;54.41,-6.31,;53.07,-4,;51.74,-4.77,;51.74,-6.31,;53.07,-7.08,;50.41,-7.08,;50.41,-4,;50.41,-2.46,;49.07,-4.77,;47.74,-4,;47.74,-2.46,;49.07,-1.69,;46.41,-1.69,;46.41,-4.77,;46.41,-6.31,;45.07,-4,;43.74,-4.77,;43.74,-6.31,;45.07,-7.08,;45.07,-8.62,;46.41,-9.39,;46.41,-10.93,;42.4,-4,;42.4,-2.46,;41.07,-4.77,;39.74,-4,;38.4,-4.77,;38.4,-6.31,;37.07,-7.08,;39.74,-7.08,;39.74,-2.46,;41.07,-1.69,;38.4,-1.69,;38.4,-.15,;39.74,.62,;39.74,2.16,;41.07,2.93,;38.4,2.93,;37.07,.62,;37.07,2.16,;35.74,-.15,;34.4,.62,;33.07,-.15,;33.07,-1.69,;31.73,-2.46,;31.73,-4,;33.07,-4.77,;34.4,-4,;34.4,-2.46,;34.4,2.16,;35.74,2.93,;33.07,2.93,;33.07,4.47,;34.4,5.24,;34.4,6.79,;35.74,4.47,;31.73,5.24,;30.4,4.47,;31.73,6.79,;32.98,7.69,;32.5,9.15,;30.96,9.15,;30.49,7.69,;29.02,7.21,;28.7,5.71,;27.88,8.24,;26.41,7.77,;26.09,6.26,;27.24,5.23,;24.63,5.79,;25.27,8.8,;25.59,10.31,;23.81,8.32,;22.66,9.35,;22.98,10.86,;21.84,11.89,;22.16,13.4,;20.37,11.42,;21.2,8.88,;20.05,9.91,;20.88,7.37,;19.41,6.9,;18.27,7.93,;16.8,7.45,;18.59,9.43,;19.09,5.39,;20.24,4.36,;17.63,4.91,;17.31,3.41,;15.84,2.93,;14.7,3.96,;15.52,1.42,;14.06,.95,;12.91,1.98,;11.45,1.5,;13.74,-.56,;14.88,-1.59,;12.27,-1.03,;11.95,-2.54,;13.1,-3.57,;12.78,-5.08,;13.92,-6.11,;13.6,-7.61,;14.74,-8.64,;10.49,-3.02,;9.34,-1.99,;10.17,-4.52,;8.7,-5,;7.56,-3.97,;8.38,-6.5,;9.53,-7.53,;6.92,-6.98,;6.6,-8.49,;7.74,-9.52,;7.42,-11.02,;5.96,-11.5,;5.64,-13.01,;6.78,-14.04,;8.25,-13.56,;8.57,-12.05,;5.13,-8.96,;3.99,-7.93,;4.81,-10.47,)| Show InChI InChI=1S/C141H232N44O39/c1-67(2)49-88(163-104(196)61-156-115(200)75(17)160-122(207)89(50-68(3)4)170-120(205)85(41-32-46-153-140(148)149)165-125(210)92(54-82-58-152-66-159-82)175-138(223)113(78(20)190)184-135(220)108(71(9)10)162-79(21)191)123(208)171-90(51-69(5)6)124(209)178-98(65-188)131(216)167-86(42-33-47-154-141(150)151)121(206)177-96(63-186)117(202)157-59-103(195)155-60-106(198)179-109(72(11)12)136(221)181-110(73(13)14)134(219)168-84(40-29-31-45-143)119(204)173-93(55-100(144)192)127(212)174-94(56-101(145)193)126(211)172-91(53-81-37-26-23-27-38-81)128(213)182-111(74(15)16)139(224)185-48-34-43-99(185)132(217)183-112(77(19)189)137(222)176-95(57-102(146)194)129(214)180-107(70(7)8)133(218)158-62-105(197)164-97(64-187)130(215)166-83(39-28-30-44-142)118(203)161-76(18)116(201)169-87(114(147)199)52-80-35-24-22-25-36-80/h22-27,35-38,58,66-78,83-99,107-113,186-190H,28-34,39-57,59-65,142-143H2,1-21H3,(H2,144,192)(H2,145,193)(H2,146,194)(H2,147,199)(H,152,159)(H,155,195)(H,156,200)(H,157,202)(H,158,218)(H,160,207)(H,161,203)(H,162,191)(H,163,196)(H,164,197)(H,165,210)(H,166,215)(H,167,216)(H,168,219)(H,169,201)(H,170,205)(H,171,208)(H,172,211)(H,173,204)(H,174,212)(H,175,223)(H,176,222)(H,177,206)(H,178,209)(H,179,198)(H,180,214)(H,181,221)(H,182,213)(H,183,217)(H,184,220)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77+,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-,110-,111-,112-,113-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM22859
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(RAT) | BDBM50109647
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 297: 718-26 (2001)
BindingDB Entry DOI: 10.7270/Q28G8J85 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(RAT) | BDBM86231
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4| Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 297: 718-26 (2001)
BindingDB Entry DOI: 10.7270/Q28G8J85 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350326
(CHEMBL1812864)Show InChI InChI=1S/C14H18O2/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 | PDB
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| 2.19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(RAT) | BDBM50176065
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1 | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 297: 718-26 (2001)
BindingDB Entry DOI: 10.7270/Q28G8J85 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50468029
(CHEMBL4282357)Show InChI InChI=1S/C18H12O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-8H,1-2H3 | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate |
J Nat Prod 81: 2410-2418 (2018)
Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM22857
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay |
J Nat Prod 76: 36-44 (2013)
Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM22857
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350321
(CHEMBL1812856)Show InChI InChI=1S/C12H22O2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h3-10H2,1-2H3 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50468027
(CHEMBL4285759)Show SMILES C[C@H]1COc2c1c(=O)oc(=O)c1c2ccc2c(C)cccc12 |r| Show InChI InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 | PDB
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| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate |
J Nat Prod 81: 2410-2418 (2018)
Article DOI: 10.1021/acs.jnatprod.8b00378
BindingDB Entry DOI: 10.7270/Q2NC63XX |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Cavia porcellus (domestic guinea pig)) | BDBM50404821
(CHEMBL306465)Show InChI InChI=1S/C17H25N5O2S/c18-16-17(21-25(23)20-16)19-8-5-11-24-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h... |
J Med Chem 25: 207-10 (1982)
BindingDB Entry DOI: 10.7270/Q2HH6M8R |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50233201
(CHEMBL4101254)Show InChI InChI=1S/C17H12O3/c1-11-6-8-12(9-7-11)20-16-10-15(18)17(19)14-5-3-2-4-13(14)16/h2-10H,1H3 | PDB
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| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate |
J Med Chem 60: 1568-1579 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01849
BindingDB Entry DOI: 10.7270/Q2FF3VMP |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50233200
(CHEMBL4071772)Show InChI InChI=1S/C16H9IO3/c17-10-5-7-11(8-6-10)20-15-9-14(18)16(19)13-4-2-1-3-12(13)15/h1-9H | PDB
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| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate |
J Med Chem 60: 1568-1579 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01849
BindingDB Entry DOI: 10.7270/Q2FF3VMP |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350327
(CHEMBL1812857)Show InChI InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3 | PDB
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350327
(CHEMBL1812857)Show InChI InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3 | PDB
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay |
J Nat Prod 76: 36-44 (2013)
Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50233189
(CHEMBL4090451)Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(C)cc1 |t:2| Show InChI InChI=1S/C18H15NO2/c1-12-7-9-13(10-8-12)19(2)16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11H,1-2H3 | PDB
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate |
J Med Chem 60: 1568-1579 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01849
BindingDB Entry DOI: 10.7270/Q2FF3VMP |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22850
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2 | PDB
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| 5 | -47.4 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50290030
(2-(1-Benzyl-1,2,3,6-tetrahydro-pyridin-4-yl)-benzo...)Show InChI InChI=1S/C19H18N2S/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19/h1-10H,11-14H2 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells |
Bioorg Med Chem Lett 7: 2211-2216 (1997)
Article DOI: 10.1016/S0960-894X(97)00402-2
BindingDB Entry DOI: 10.7270/Q2QR4X46 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM22850
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Receptor activity-modifying protein 1
(PIG) | BDBM85834
([Pro14]h alpha-CGRP)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-[#6]-[#6]-1-[#6]-[#7]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#16])-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6]-[#16])-[#7]-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#8])-[#6](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6])-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](-[#7])=O Show InChI InChI=1S/C166H277N51O49S2/c1-75(2)55-99(194-138(240)96(45-35-51-179-165(174)175)189-143(245)103(60-93-65-178-74-184-93)201-161(263)130(90(24)224)215-158(260)125(81(13)14)209-152(254)112(73-268)206-162(264)128(88(22)222)212-134(236)85(19)186-159(261)127(87(21)221)213-148(250)107(64-121(231)232)199-151(253)111(72-267)205-132(234)83(17)169)140(242)187-86(20)163(265)216-53-37-47-113(216)153(255)200-101(57-77(5)6)141(243)195-100(56-76(3)4)142(244)204-110(71-220)150(252)191-97(46-36-52-180-166(176)177)139(241)203-108(69-218)135(237)182-66-118(228)181-67-120(230)207-123(79(9)10)157(259)210-124(80(11)12)156(258)192-95(44-32-34-50-168)137(239)197-104(61-115(170)225)145(247)198-105(62-116(171)226)144(246)196-102(59-92-41-29-26-30-42-92)146(248)211-126(82(15)16)164(266)217-54-38-48-114(217)154(256)214-129(89(23)223)160(262)202-106(63-117(172)227)147(249)208-122(78(7)8)155(257)183-68-119(229)188-109(70-219)149(251)190-94(43-31-33-49-167)136(238)185-84(18)133(235)193-98(131(173)233)58-91-39-27-25-28-40-91/h25-30,39-42,75-90,93-114,122-130,178,184,218-224,267-268H,31-38,43-74,167-169H2,1-24H3,(H2,170,225)(H2,171,226)(H2,172,227)(H2,173,233)(H,181,228)(H,182,237)(H,183,257)(H,185,238)(H,186,261)(H,187,242)(H,188,229)(H,189,245)(H,190,251)(H,191,252)(H,192,258)(H,193,235)(H,194,240)(H,195,243)(H,196,246)(H,197,239)(H,198,247)(H,199,253)(H,200,255)(H,201,263)(H,202,262)(H,203,241)(H,204,244)(H,205,234)(H,206,264)(H,207,230)(H,208,249)(H,209,254)(H,210,259)(H,211,248)(H,212,236)(H,213,250)(H,214,256)(H,215,260)(H,231,232)(H4,174,175,179)(H4,176,177,180) | KEGG
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22759
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H | PDB
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| 5.60 | -47.1 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Receptor activity-modifying protein 1
(PIG) | BDBM50000743
(CHEMBL525571 | [Thr-His-Arg-Leu-Ala-Gly-Leu-Leu-Se...)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C139H230N44O38/c1-66(2)48-86(161-102(193)60-155-113(197)74(17)159-120(204)87(49-67(3)4)168-118(202)83(40-31-45-152-138(147)148)163-123(207)90(53-80-57-151-65-158-80)173-136(220)111(77(20)188)182-131(215)105(145)69(7)8)121(205)169-88(50-68(5)6)122(206)176-96(64-186)129(213)165-84(41-32-46-153-139(149)150)119(203)175-94(62-184)115(199)156-58-101(192)154-59-104(195)177-107(71(11)12)134(218)179-108(72(13)14)133(217)166-82(39-28-30-44-141)117(201)171-91(54-98(142)189)125(209)172-92(55-99(143)190)124(208)170-89(52-79-36-25-22-26-37-79)126(210)180-109(73(15)16)137(221)183-47-33-42-97(183)130(214)181-110(76(19)187)135(219)174-93(56-100(144)191)127(211)178-106(70(9)10)132(216)157-61-103(194)162-95(63-185)128(212)164-81(38-27-29-43-140)116(200)160-75(18)114(198)167-85(112(146)196)51-78-34-23-21-24-35-78/h21-26,34-37,57,65-77,81-97,105-111,184-188H,27-33,38-56,58-64,140-141,145H2,1-20H3,(H2,142,189)(H2,143,190)(H2,144,191)(H2,146,196)(H,151,158)(H,154,192)(H,155,197)(H,156,199)(H,157,216)(H,159,204)(H,160,200)(H,161,193)(H,162,194)(H,163,207)(H,164,212)(H,165,213)(H,166,217)(H,167,198)(H,168,202)(H,169,205)(H,170,208)(H,171,201)(H,172,209)(H,173,220)(H,174,219)(H,175,203)(H,176,206)(H,177,195)(H,178,211)(H,179,218)(H,180,210)(H,181,214)(H,182,215)(H4,147,148,152)(H4,149,150,153)/t74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-,108-,109-,110-,111-/m0/s1 | KEGG
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| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Cocaine esterase
(Homo sapiens (Human)) | BDBM50350329
(CHEMBL1812859)Show InChI InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | NCI pathway
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| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Oryctolagus cuniculus (rabbit)) | BDBM22845
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Cavia porcellus (domestic guinea pig)) | BDBM50404823
(CHEMBL63299)Show SMILES CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)NC2=N)o1 |t:13| Show InChI InChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16) | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h... |
J Med Chem 25: 207-10 (1982)
BindingDB Entry DOI: 10.7270/Q2HH6M8R |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Cavia porcellus (domestic guinea pig)) | BDBM50404822
(CHEMBL8982)Show InChI InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16) | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h... |
J Med Chem 25: 207-10 (1982)
BindingDB Entry DOI: 10.7270/Q2HH6M8R |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Oryctolagus cuniculus (rabbit)) | BDBM50350328
(CHEMBL1812858)Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(PIG) | BDBM50000743
(CHEMBL525571 | [Thr-His-Arg-Leu-Ala-Gly-Leu-Leu-Se...)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C139H230N44O38/c1-66(2)48-86(161-102(193)60-155-113(197)74(17)159-120(204)87(49-67(3)4)168-118(202)83(40-31-45-152-138(147)148)163-123(207)90(53-80-57-151-65-158-80)173-136(220)111(77(20)188)182-131(215)105(145)69(7)8)121(205)169-88(50-68(5)6)122(206)176-96(64-186)129(213)165-84(41-32-46-153-139(149)150)119(203)175-94(62-184)115(199)156-58-101(192)154-59-104(195)177-107(71(11)12)134(218)179-108(72(13)14)133(217)166-82(39-28-30-44-141)117(201)171-91(54-98(142)189)125(209)172-92(55-99(143)190)124(208)170-89(52-79-36-25-22-26-37-79)126(210)180-109(73(15)16)137(221)183-47-33-42-97(183)130(214)181-110(76(19)187)135(219)174-93(56-100(144)191)127(211)178-106(70(9)10)132(216)157-61-103(194)162-95(63-185)128(212)164-81(38-27-29-43-140)116(200)160-75(18)114(198)167-85(112(146)196)51-78-34-23-21-24-35-78/h21-26,34-37,57,65-77,81-97,105-111,184-188H,27-33,38-56,58-64,140-141,145H2,1-20H3,(H2,142,189)(H2,143,190)(H2,144,191)(H2,146,196)(H,151,158)(H,154,192)(H,155,197)(H,156,199)(H,157,216)(H,159,204)(H,160,200)(H,161,193)(H,162,194)(H,163,207)(H,164,212)(H,165,213)(H,166,217)(H,167,198)(H,168,202)(H,169,205)(H,170,208)(H,171,201)(H,172,209)(H,173,220)(H,174,219)(H,175,203)(H,176,206)(H,177,195)(H,178,211)(H,179,218)(H,180,210)(H,181,214)(H,182,215)(H4,147,148,152)(H4,149,150,153)/t74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-,108-,109-,110-,111-/m0/s1 | PDB
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| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Creighton University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 299: 1086-94 (2001)
BindingDB Entry DOI: 10.7270/Q29C6W07 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350325
(CHEMBL1812863)Show InChI InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 | PDB
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| 6.65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350325
(CHEMBL1812863)Show InChI InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 | PDB
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| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay |
J Nat Prod 76: 36-44 (2013)
Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350328
(CHEMBL1812858)Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 | PDB
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| 7.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay |
J Nat Prod 76: 36-44 (2013)
Article DOI: 10.1021/np300628a
BindingDB Entry DOI: 10.7270/Q2VX0HWJ |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50350328
(CHEMBL1812858)Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 | PDB
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| 7.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry |
Bioorg Med Chem 19: 4635-43 (2011)
Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22859
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H | PDB
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| 7.70 | -46.3 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22842
(1-dodecyl-2,3-dihydro-1H-indole-2,3-dione | CHEMBL...)Show InChI InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23/h11-12,14-15H,2-10,13,16H2,1H3 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM22845
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM22759
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50290034
(2-[1-(3-Chloro-benzyl)-1,2,3,6-tetrahydro-pyridin-...)Show SMILES Clc1cccc(CN2CCC(=CC2)c2nc3ccccc3s2)c1 |c:10| Show InChI InChI=1S/C19H17ClN2S/c20-16-5-3-4-14(12-16)13-22-10-8-15(9-11-22)19-21-17-6-1-2-7-18(17)23-19/h1-8,12H,9-11,13H2 | PDB
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| 8.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells |
Bioorg Med Chem Lett 7: 2211-2216 (1997)
Article DOI: 10.1016/S0960-894X(97)00402-2
BindingDB Entry DOI: 10.7270/Q2QR4X46 |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50290025
(5-Chloro-2-[1-(4-chloro-benzyl)-1,2,3,6-tetrahydro...)Show SMILES Clc1ccc(CN2CCC(=CC2)c2nc3cc(Cl)ccc3o2)cc1 |c:9| Show InChI InChI=1S/C19H16Cl2N2O/c20-15-3-1-13(2-4-15)12-23-9-7-14(8-10-23)19-22-17-11-16(21)5-6-18(17)24-19/h1-7,11H,8-10,12H2 | PDB
Reactome pathway
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| 8.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells |
Bioorg Med Chem Lett 7: 2211-2216 (1997)
Article DOI: 10.1016/S0960-894X(97)00402-2
BindingDB Entry DOI: 10.7270/Q2QR4X46 |
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Ligand-Target Pair | |
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