Found 169 hits with Last Name = 'harris' and Initial = 'jm' 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 |
|---|
Trypsin
(Homo sapiens (Human)) | BDBM50507483
(CHEMBL4530379)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C136H220N46O44S6/c1-10-66(7)105-130(223)170-77(43-64(3)4)118(211)164-72(23-12-15-35-137)113(206)162-73(24-13-16-36-138)116(209)174-87-59-228-229-60-88-125(218)161-71(26-18-38-147-134(141)142)108(201)150-50-97(190)158-79(45-94(140)187)109(202)151-51-96(189)157-78(44-69-31-33-70(186)34-32-69)119(212)173-86-58-227-231-62-90(176-121(214)82(48-103(198)199)169-123(216)85(57-185)171-120(213)81(47-102(196)197)168-115(208)76(28-20-40-149-136(145)146)163-114(207)75(165-124(87)217)27-19-39-148-135(143)144)132(225)181-41-21-29-92(181)127(220)155-49-95(188)156-68(9)107(200)172-89(126(219)180-106(67(8)11-2)131(224)175-88)61-230-232-63-91(133(226)182-42-22-30-93(182)128(221)166-74(117(210)179-105)25-14-17-37-139)177-129(222)104(65(5)6)178-100(193)54-152-110(203)80(46-101(194)195)167-122(215)84(56-184)160-99(192)52-153-111(204)83(55-183)159-98(191)53-154-112(86)205/h31-34,64-68,71-93,104-106,183-186H,10-30,35-63,137-139H2,1-9H3,(H2,140,187)(H,150,201)(H,151,202)(H,152,203)(H,153,204)(H,154,205)(H,155,220)(H,156,188)(H,157,189)(H,158,190)(H,159,191)(H,160,192)(H,161,218)(H,162,206)(H,163,207)(H,164,211)(H,165,217)(H,166,221)(H,167,215)(H,168,208)(H,169,216)(H,170,223)(H,171,213)(H,172,200)(H,173,212)(H,174,209)(H,175,224)(H,176,214)(H,177,222)(H,178,193)(H,179,210)(H,180,219)(H,194,195)(H,196,197)(H,198,199)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t66-,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,104-,105-,106-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of trypsin (unknown origin) |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50125046
(CHEMBL3623792)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C[C@H](NC2=O)C(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C67H104N20O18S2/c1-6-34(3)50-60(99)81-43-32-106-107-33-44(80-53(92)38(18-11-23-72-66(68)69)75-49(91)30-74-48(90)29-41(65(104)105)78-58(97)45-20-13-25-85(45)62(101)40(77-56(43)95)28-37-16-9-8-10-17-37)57(96)84-52(36(5)89)61(100)76-39(19-12-24-73-67(70)71)54(93)79-42(31-88)55(94)83-51(35(4)7-2)64(103)87-27-15-22-47(87)63(102)86-26-14-21-46(86)59(98)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,90)(H,75,91)(H,76,100)(H,77,95)(H,78,97)(H,79,93)(H,80,92)(H,81,99)(H,82,98)(H,83,94)(H,84,96)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507481
(CHEMBL4564063)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 |r| Show InChI InChI=1S/C142H224N50O46S6/c1-8-68(5)110-136(236)182-81(44-67(3)4)124(224)176-75(24-13-15-37-143)118(218)173-76(25-14-16-38-144)121(221)186-92-62-240-242-64-94-133(233)172-74(26-17-39-155-139(147)148)113(213)161-54-104(203)169-84(47-99(146)198)114(214)162-55-103(202)168-83(46-72-31-33-73(196)34-32-72)125(225)185-91-61-239-244-66-96(189-128(228)87(50-109(210)211)181-130(230)90(60-195)183-127(227)86(49-108(208)209)180-120(220)78(28-19-41-157-141(151)152)174-119(219)77(177-131(92)231)27-18-40-156-140(149)150)138(238)192-43-21-30-97(192)135(235)165-53-101(200)166-70(7)112(212)184-95(134(234)191-111(69(6)9-2)137(237)188-94)65-243-241-63-93(132(232)178-80(35-36-98(145)197)122(222)175-79(123(223)190-110)29-20-42-158-142(153)154)187-126(226)82(45-71-22-11-10-12-23-71)167-102(201)52-159-100(199)51-160-115(215)85(48-107(206)207)179-129(229)89(59-194)171-106(205)56-163-116(216)88(58-193)170-105(204)57-164-117(91)217/h10-12,22-23,31-34,67-70,74-97,110-111,193-196H,8-9,13-21,24-30,35-66,143-144H2,1-7H3,(H2,145,197)(H2,146,198)(H,159,199)(H,160,215)(H,161,213)(H,162,214)(H,163,216)(H,164,217)(H,165,235)(H,166,200)(H,167,201)(H,168,202)(H,169,203)(H,170,204)(H,171,205)(H,172,233)(H,173,218)(H,174,219)(H,175,222)(H,176,224)(H,177,231)(H,178,232)(H,179,229)(H,180,220)(H,181,230)(H,182,236)(H,183,227)(H,184,212)(H,185,225)(H,186,221)(H,187,226)(H,188,237)(H,189,228)(H,190,223)(H,191,234)(H,206,207)(H,208,209)(H,210,211)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t68-,69-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,110-,111-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50124947
(CHEMBL453539)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(O)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of trypsin (unknown origin) |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507480
(CHEMBL4543437)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C138H224N48O46S6/c1-10-66(7)107-133(230)175-78(42-64(3)4)121(218)169-72(22-12-15-35-139)115(212)166-73(23-13-16-36-140)118(215)179-88-59-234-236-61-90-128(225)165-71(25-18-38-150-136(144)145)110(207)155-51-99(196)162-80(44-95(143)192)111(208)156-52-98(195)161-79(43-69-29-31-70(190)32-30-69)122(219)178-87-58-233-238-63-92(182-124(221)83(47-105(204)205)174-126(223)86(57-189)176-123(220)82(46-104(202)203)173-117(214)76(27-20-40-152-138(148)149)168-116(213)75(170-127(88)224)26-19-39-151-137(146)147)135(232)186-41-21-28-93(186)131(228)159-50-97(194)160-68(9)109(206)177-91(130(227)185-108(67(8)11-2)134(231)181-90)62-237-235-60-89(129(226)171-77(33-34-94(142)191)119(216)167-74(120(217)184-107)24-14-17-37-141)180-132(229)106(65(5)6)183-102(199)49-153-96(193)48-154-112(209)81(45-103(200)201)172-125(222)85(56-188)164-101(198)53-157-113(210)84(55-187)163-100(197)54-158-114(87)211/h29-32,64-68,71-93,106-108,187-190H,10-28,33-63,139-141H2,1-9H3,(H2,142,191)(H2,143,192)(H,153,193)(H,154,209)(H,155,207)(H,156,208)(H,157,210)(H,158,211)(H,159,228)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,198)(H,165,225)(H,166,212)(H,167,216)(H,168,213)(H,169,218)(H,170,224)(H,171,226)(H,172,222)(H,173,214)(H,174,223)(H,175,230)(H,176,220)(H,177,206)(H,178,219)(H,179,215)(H,180,229)(H,181,231)(H,182,221)(H,183,199)(H,184,217)(H,185,227)(H,200,201)(H,202,203)(H,204,205)(H4,144,145,150)(H4,146,147,151)(H4,148,149,152)/t66-,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,106-,107-,108-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50533536
(CHEMBL4483694)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N3)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C |r| Show InChI InChI=1S/C138H225N47O46S6/c1-10-67(7)107-131(226)172-78(43-65(3)4)119(214)167-73(23-12-15-35-139)114(209)165-74(24-13-16-36-140)117(212)177-88-60-233-234-61-89-126(221)164-72(26-18-38-150-136(144)145)110(205)154-52-99(194)161-80(45-95(143)190)111(206)155-53-98(193)160-79(44-70-31-33-71(189)34-32-70)120(215)176-87(113(208)157-55-100(195)162-84(56-186)112(207)156-54-101(196)163-85(57-187)123(218)173-83(135(230)231)48-105(202)203)59-232-236-63-91(179-122(217)82(47-104(200)201)171-124(219)86(58-188)174-121(216)81(46-103(198)199)170-116(211)77(28-20-40-152-138(148)149)166-115(210)76(168-125(88)220)27-19-39-151-137(146)147)133(228)184-41-21-29-93(184)128(223)158-51-97(192)159-69(9)109(204)175-90(127(222)183-108(68(8)11-2)132(227)178-89)62-235-237-64-92(180-130(225)106(66(5)6)181-102(197)50-153-96(191)49-142)134(229)185-42-22-30-94(185)129(224)169-75(118(213)182-107)25-14-17-37-141/h31-34,65-69,72-94,106-108,186-189H,10-30,35-64,139-142H2,1-9H3,(H2,143,190)(H,153,191)(H,154,205)(H,155,206)(H,156,207)(H,157,208)(H,158,223)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,221)(H,165,209)(H,166,210)(H,167,214)(H,168,220)(H,169,224)(H,170,211)(H,171,219)(H,172,226)(H,173,218)(H,174,216)(H,175,204)(H,176,215)(H,177,212)(H,178,227)(H,179,217)(H,180,225)(H,181,197)(H,182,213)(H,183,222)(H,198,199)(H,200,201)(H,202,203)(H,230,231)(H4,144,145,150)(H4,146,147,151)(H4,148,149,152)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90+,91-,92+,93-,94-,106-,107-,108-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of trypsin (unknown origin) using Bz-FVRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis |
J Med Chem 59: 7287-92 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00557
BindingDB Entry DOI: 10.7270/Q29G5R98 |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50125045
(CHEMBL3623793)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C[C@H](NC2=O)C(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C70H102N20O19S2/c1-4-36(2)54-63(103)85-47-34-110-111-35-48(84-56(96)41(15-8-24-75-69(71)72)78-53(95)32-77-52(94)31-45(68(108)109)82-61(101)49-17-10-26-88(49)65(105)43(81-59(47)99)29-38-13-6-5-7-14-38)60(100)87-55(37(3)92)64(104)79-42(16-9-25-76-70(73)74)57(97)83-46(33-91)58(98)80-44(30-39-20-22-40(93)23-21-39)66(106)90-28-12-19-51(90)67(107)89-27-11-18-50(89)62(102)86-54/h5-7,13-14,20-23,36-37,41-51,54-55,91-93H,4,8-12,15-19,24-35H2,1-3H3,(H,77,94)(H,78,95)(H,79,104)(H,80,98)(H,81,99)(H,82,101)(H,83,97)(H,84,96)(H,85,103)(H,86,102)(H,87,100)(H,108,109)(H4,71,72,75)(H4,73,74,76)/t36-,37+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340052
(5-amino-2-benzyl-7-vinyl-2H-pyrazolo[4,3-e][1,2,4]...)Show InChI InChI=1S/C15H13N7O/c1-2-20-12-11(8-17-20)13-19-21(9-10-6-4-3-5-7-10)15(23)22(13)14(16)18-12/h2-8H,1,9H2,(H2,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507486
(CHEMBL4566258)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C138H223N49O45S6/c1-10-66(7)106-131(229)175-77(42-64(3)4)119(217)169-72(22-12-14-34-139)114(212)167-73(23-13-15-35-140)117(215)179-87-59-234-235-60-88-126(224)166-71(24-16-36-150-135(142)143)109(207)156-51-98(196)163-79(44-94(141)192)110(208)157-52-97(195)162-78(43-69-30-32-70(191)33-31-69)120(218)178-86-58-233-237-62-90(181-122(220)82(47-104(204)205)174-124(222)85(57-190)176-121(219)81(46-103(202)203)173-116(214)75(26-18-38-152-137(146)147)168-115(213)74(170-125(87)223)25-17-37-151-136(144)145)133(231)186-40-20-28-92(186)128(226)160-50-96(194)161-68(9)108(206)177-89(127(225)185-107(67(8)11-2)132(230)180-88)61-236-238-63-91(134(232)187-41-21-29-93(187)129(227)171-76(118(216)184-106)27-19-39-153-138(148)149)182-130(228)105(65(5)6)183-101(199)49-154-95(193)48-155-111(209)80(45-102(200)201)172-123(221)84(56-189)165-100(198)53-158-112(210)83(55-188)164-99(197)54-159-113(86)211/h30-33,64-68,71-93,105-107,188-191H,10-29,34-63,139-140H2,1-9H3,(H2,141,192)(H,154,193)(H,155,209)(H,156,207)(H,157,208)(H,158,210)(H,159,211)(H,160,226)(H,161,194)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,224)(H,167,212)(H,168,213)(H,169,217)(H,170,223)(H,171,227)(H,172,221)(H,173,214)(H,174,222)(H,175,229)(H,176,219)(H,177,206)(H,178,218)(H,179,215)(H,180,230)(H,181,220)(H,182,228)(H,183,199)(H,184,216)(H,185,225)(H,200,201)(H,202,203)(H,204,205)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t66-,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,105-,106-,107-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50513781
(CHEMBL4466351)Show SMILES NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C72H95N19O21S2/c73-55(95)31-45-59(100)78-33-57(97)79-44(28-38-14-18-40(93)19-15-38)62(103)88-50-35-113-114-36-51(66(107)85-47(29-37-8-2-1-3-9-37)69(110)89-25-5-11-52(89)68(109)83-45)87-61(102)43(22-23-58(98)99)81-67(108)53-12-6-26-90(53)71(112)54-13-7-27-91(54)70(111)48(30-39-16-20-41(94)21-17-39)84-64(105)49(34-92)86-60(101)42(10-4-24-77-72(75)76)80-63(104)46(32-56(74)96)82-65(50)106/h1-3,8-9,14-21,42-54,92-94H,4-7,10-13,22-36H2,(H2,73,95)(H2,74,96)(H,78,100)(H,79,97)(H,80,104)(H,81,108)(H,82,106)(H,83,109)(H,84,105)(H,85,107)(H,86,101)(H,87,102)(H,88,103)(H,98,99)(H4,75,76,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 1... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
Kallikrein-14
(Homo sapiens (Human)) | BDBM50124906
(CHEMBL3623776)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C60H97N19O19S2/c1-7-27(3)43-54(93)71-35-25-99-100-26-36(72-55(94)45(29(5)81)73-42(85)23-66-47(86)32(21-40(61)83)68-52(91)37-14-10-18-77(37)57(96)33(22-41(62)84)69-50(35)89)51(90)76-46(30(6)82)56(95)67-31(13-9-17-65-60(63)64)48(87)70-34(24-80)49(88)75-44(28(4)8-2)59(98)79-20-12-16-39(79)58(97)78-19-11-15-38(78)53(92)74-43/h27-39,43-46,80-82H,7-26H2,1-6H3,(H2,61,83)(H2,62,84)(H,66,86)(H,67,95)(H,68,91)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)(H4,63,64,65)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340051
(5-amino-2-(3-chlorobenzyl)-7-vinyl-2H-pyrazolo[4,3...)Show SMILES Nc1nc2n(C=C)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C15H12ClN7O/c1-2-21-12-11(7-18-21)13-20-22(15(24)23(13)14(17)19-12)8-9-4-3-5-10(16)6-9/h2-7H,1,8H2,(H2,17,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507482
(CHEMBL4531700)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 |r| Show InChI InChI=1S/C138H208N44O50S6/c1-8-63(5)109-135(230)172-76(39-62(3)4)123(218)166-71(26-31-93(140)187)118(213)165-75(30-35-97(144)191)121(216)176-87-57-234-236-59-89-132(227)162-69(19-13-14-36-139)112(207)151-49-103(197)159-79(42-98(145)192)113(208)152-50-102(196)158-78(41-67-22-24-68(186)25-23-67)124(219)175-86-56-233-238-61-91(179-127(222)82(45-108(204)205)171-129(224)85(55-185)173-126(221)81(44-107(202)203)170-120(215)74(29-34-96(143)190)164-119(214)73(168-130(87)225)28-33-95(142)189)137(232)182-38-16-21-92(182)134(229)155-48-100(194)156-65(7)111(206)174-90(133(228)181-110(64(6)9-2)136(231)178-89)60-237-235-58-88(131(226)167-72(27-32-94(141)188)117(212)163-70(122(217)180-109)20-15-37-148-138(146)147)177-125(220)77(40-66-17-11-10-12-18-66)157-101(195)47-149-99(193)46-150-114(209)80(43-106(200)201)169-128(223)84(54-184)161-105(199)51-153-115(210)83(53-183)160-104(198)52-154-116(86)211/h10-12,17-18,22-25,62-65,69-92,109-110,183-186H,8-9,13-16,19-21,26-61,139H2,1-7H3,(H2,140,187)(H2,141,188)(H2,142,189)(H2,143,190)(H2,144,191)(H2,145,192)(H,149,193)(H,150,209)(H,151,207)(H,152,208)(H,153,210)(H,154,211)(H,155,229)(H,156,194)(H,157,195)(H,158,196)(H,159,197)(H,160,198)(H,161,199)(H,162,227)(H,163,212)(H,164,214)(H,165,213)(H,166,218)(H,167,226)(H,168,225)(H,169,223)(H,170,215)(H,171,224)(H,172,230)(H,173,221)(H,174,206)(H,175,219)(H,176,216)(H,177,220)(H,178,231)(H,179,222)(H,180,217)(H,181,228)(H,200,201)(H,202,203)(H,204,205)(H4,146,147,148)/t63-,64-,65-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,109-,110-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340053
(11-amino-2-benzyl-4,5-dihydrobenzo[h][1,2,4]triazo...)Show InChI InChI=1S/C20H17N5O/c21-19-22-17-15-9-5-4-8-14(15)10-11-16(17)18-23-24(20(26)25(18)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50124906
(CHEMBL3623776)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C60H97N19O19S2/c1-7-27(3)43-54(93)71-35-25-99-100-26-36(72-55(94)45(29(5)81)73-42(85)23-66-47(86)32(21-40(61)83)68-52(91)37-14-10-18-77(37)57(96)33(22-41(62)84)69-50(35)89)51(90)76-46(30(6)82)56(95)67-31(13-9-17-65-60(63)64)48(87)70-34(24-80)49(88)75-44(28(4)8-2)59(98)79-20-12-16-39(79)58(97)78-19-11-15-38(78)53(92)74-43/h27-39,43-46,80-82H,7-26H2,1-6H3,(H2,61,83)(H2,62,84)(H,66,86)(H,67,95)(H,68,91)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)(H4,63,64,65)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of trypsin (unknown origin) |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50513784
(CHEMBL4550494)Show SMILES NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C71H93N19O21S2/c72-54(94)29-43-58(99)77-32-56(96)78-42(26-37-14-18-39(92)19-15-37)60(101)86-49-34-112-113-35-50(65(106)84-46(27-36-8-2-1-3-9-36)68(109)88-23-5-11-51(88)66(107)81-43)87-62(103)45(31-57(97)98)82-67(108)52-12-6-24-89(52)70(111)53-13-7-25-90(53)69(110)47(28-38-16-20-40(93)21-17-38)83-63(104)48(33-91)85-59(100)41(10-4-22-76-71(74)75)79-61(102)44(30-55(73)95)80-64(49)105/h1-3,8-9,14-21,41-53,91-93H,4-7,10-13,22-35H2,(H2,72,94)(H2,73,95)(H,77,99)(H,78,96)(H,79,102)(H,80,105)(H,81,107)(H,82,108)(H,83,104)(H,84,106)(H,85,100)(H,86,101)(H,87,103)(H,97,98)(H4,74,75,76)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 1... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50125021
(CHEMBL3623779)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C58H92N20O20S2/c1-5-25(2)42-52(93)71-33-23-99-100-24-34(72-53(94)43(26(3)80)73-41(85)21-65-45(86)29(18-38(59)82)67-50(91)35-11-7-15-76(35)55(96)30(19-39(60)83)69-48(33)89)49(90)75-44(27(4)81)54(95)66-28(10-6-14-64-58(62)63)46(87)70-32(22-79)47(88)68-31(20-40(61)84)56(97)78-17-9-13-37(78)57(98)77-16-8-12-36(77)51(92)74-42/h25-37,42-44,79-81H,5-24H2,1-4H3,(H2,59,82)(H2,60,83)(H2,61,84)(H,65,86)(H,66,95)(H,67,91)(H,68,88)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,90)(H4,62,63,64)/t25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris X33 using KHLY-pNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340057
(5-amino-2-benzyl-7-phenyl-[1,2,4]triazolo[4,3-c]py...)Show InChI InChI=1S/C18H15N5O/c19-17-20-15(14-9-5-2-6-10-14)11-16-21-22(18(24)23(16)17)12-13-7-3-1-4-8-13/h1-11H,12H2,(H2,19,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-14
(Homo sapiens (Human)) | BDBM50125021
(CHEMBL3623779)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C58H92N20O20S2/c1-5-25(2)42-52(93)71-33-23-99-100-24-34(72-53(94)43(26(3)80)73-41(85)21-65-45(86)29(18-38(59)82)67-50(91)35-11-7-15-76(35)55(96)30(19-39(60)83)69-48(33)89)49(90)75-44(27(4)81)54(95)66-28(10-6-14-64-58(62)63)46(87)70-32(22-79)47(88)68-31(20-40(61)84)56(97)78-17-9-13-37(78)57(98)77-16-8-12-36(77)51(92)74-42/h25-37,42-44,79-81H,5-24H2,1-4H3,(H2,59,82)(H2,60,83)(H2,61,84)(H,65,86)(H,66,95)(H,67,91)(H,68,88)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,90)(H4,62,63,64)/t25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507484
(CHEMBL4452574)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 |r| Show InChI InChI=1S/C142H223N47O45S6/c1-8-70(5)111-136(231)178-82(46-69(3)4)124(219)172-77(26-13-16-38-143)119(214)170-78(27-14-17-39-144)122(217)182-93-64-236-237-65-94-132(227)169-76(29-19-41-153-140(147)148)114(209)158-56-105(199)166-85(49-100(146)194)115(210)159-57-104(198)165-84(48-74-34-36-75(193)37-35-74)125(220)181-92-63-235-239-67-96(185-128(223)88(52-110(206)207)177-130(225)91(62-192)179-127(222)87(51-109(204)205)176-121(216)81(31-21-43-155-142(151)152)171-120(215)80(173-131(93)226)30-20-42-154-141(149)150)138(233)188-44-22-32-98(188)134(229)162-55-102(196)163-72(7)113(208)180-95(133(228)187-112(71(6)9-2)137(232)183-94)66-238-240-68-97(139(234)189-45-23-33-99(189)135(230)174-79(123(218)186-111)28-15-18-40-145)184-126(221)83(47-73-24-11-10-12-25-73)164-103(197)54-156-101(195)53-157-116(211)86(50-108(202)203)175-129(224)90(61-191)168-107(201)58-160-117(212)89(60-190)167-106(200)59-161-118(92)213/h10-12,24-25,34-37,69-72,76-99,111-112,190-193H,8-9,13-23,26-33,38-68,143-145H2,1-7H3,(H2,146,194)(H,156,195)(H,157,211)(H,158,209)(H,159,210)(H,160,212)(H,161,213)(H,162,229)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,200)(H,168,201)(H,169,227)(H,170,214)(H,171,215)(H,172,219)(H,173,226)(H,174,230)(H,175,224)(H,176,216)(H,177,225)(H,178,231)(H,179,222)(H,180,208)(H,181,220)(H,182,217)(H,183,232)(H,184,221)(H,185,223)(H,186,218)(H,187,228)(H,202,203)(H,204,205)(H,206,207)(H4,147,148,153)(H4,149,150,154)(H4,151,152,155)/t70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,111-,112-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507483
(CHEMBL4530379)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C136H220N46O44S6/c1-10-66(7)105-130(223)170-77(43-64(3)4)118(211)164-72(23-12-15-35-137)113(206)162-73(24-13-16-36-138)116(209)174-87-59-228-229-60-88-125(218)161-71(26-18-38-147-134(141)142)108(201)150-50-97(190)158-79(45-94(140)187)109(202)151-51-96(189)157-78(44-69-31-33-70(186)34-32-69)119(212)173-86-58-227-231-62-90(176-121(214)82(48-103(198)199)169-123(216)85(57-185)171-120(213)81(47-102(196)197)168-115(208)76(28-20-40-149-136(145)146)163-114(207)75(165-124(87)217)27-19-39-148-135(143)144)132(225)181-41-21-29-92(181)127(220)155-49-95(188)156-68(9)107(200)172-89(126(219)180-106(67(8)11-2)131(224)175-88)61-230-232-63-91(133(226)182-42-22-30-93(182)128(221)166-74(117(210)179-105)25-14-17-37-139)177-129(222)104(65(5)6)178-100(193)54-152-110(203)80(46-101(194)195)167-122(215)84(56-184)160-99(192)52-153-111(204)83(55-183)159-98(191)53-154-112(86)205/h31-34,64-68,71-93,104-106,183-186H,10-30,35-63,137-139H2,1-9H3,(H2,140,187)(H,150,201)(H,151,202)(H,152,203)(H,153,204)(H,154,205)(H,155,220)(H,156,188)(H,157,189)(H,158,190)(H,159,191)(H,160,192)(H,161,218)(H,162,206)(H,163,207)(H,164,211)(H,165,217)(H,166,221)(H,167,215)(H,168,208)(H,169,216)(H,170,223)(H,171,213)(H,172,200)(H,173,212)(H,174,209)(H,175,224)(H,176,214)(H,177,222)(H,178,193)(H,179,210)(H,180,219)(H,194,195)(H,196,197)(H,198,199)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t66-,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,104-,105-,106-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50507485
(CHEMBL4443340)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C134H207N43O49S6/c1-10-61(7)105-130(223)165-72(37-59(3)4)118(211)159-68(25-29-89(136)182)113(206)158-71(28-32-92(139)185)116(209)169-82-54-228-229-55-83-125(218)156-66(17-12-13-33-135)108(201)146-46-97(190)153-74(39-93(140)186)109(202)147-47-96(189)152-73(38-64-21-23-65(181)24-22-64)119(212)168-81-53-227-231-57-85(171-121(214)77(42-103(198)199)164-123(216)80(52-180)166-120(213)76(41-102(196)197)163-115(208)70(27-31-91(138)184)157-114(207)69(160-124(82)217)26-30-90(137)183)132(225)176-35-15-19-87(176)127(220)150-45-95(188)151-63(9)107(200)167-84(126(219)175-106(62(8)11-2)131(224)170-83)56-230-232-58-86(133(226)177-36-16-20-88(177)128(221)161-67(117(210)174-105)18-14-34-143-134(141)142)172-129(222)104(60(5)6)173-100(193)44-144-94(187)43-145-110(203)75(40-101(194)195)162-122(215)79(51-179)155-99(192)48-148-111(204)78(50-178)154-98(191)49-149-112(81)205/h21-24,59-63,66-88,104-106,178-181H,10-20,25-58,135H2,1-9H3,(H2,136,182)(H2,137,183)(H2,138,184)(H2,139,185)(H2,140,186)(H,144,187)(H,145,203)(H,146,201)(H,147,202)(H,148,204)(H,149,205)(H,150,220)(H,151,188)(H,152,189)(H,153,190)(H,154,191)(H,155,192)(H,156,218)(H,157,207)(H,158,206)(H,159,211)(H,160,217)(H,161,221)(H,162,215)(H,163,208)(H,164,216)(H,165,223)(H,166,213)(H,167,200)(H,168,212)(H,169,209)(H,170,224)(H,171,214)(H,172,222)(H,173,193)(H,174,210)(H,175,219)(H,194,195)(H,196,197)(H,198,199)(H4,141,142,143)/t61-,62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,104-,105-,106-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Kallikrein-14
(Homo sapiens (Human)) | BDBM50125044
(CHEMBL3623790)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C69H104N20O17S2/c1-7-34(4)53-64(102)78-40(18-12-22-74-69(72)73)57(95)81-44(31-90)59(97)86-55(36(6)9-3)68(106)89-25-15-21-49(89)67(105)88-24-14-20-48(88)63(101)85-54(35(5)8-2)65(103)83-45-32-107-108-33-46(61(99)84-53)82-58(96)41(26-37-29-75-39-17-11-10-16-38(37)39)77-52(93)30-76-56(94)42(27-50(70)91)79-62(100)47-19-13-23-87(47)66(104)43(28-51(71)92)80-60(45)98/h10-11,16-17,29,34-36,40-49,53-55,75,90H,7-9,12-15,18-28,30-33H2,1-6H3,(H2,70,91)(H2,71,92)(H,76,94)(H,77,93)(H,78,102)(H,79,100)(H,80,98)(H,81,95)(H,82,96)(H,83,103)(H,84,99)(H,85,101)(H,86,97)(H4,72,73,74)/t34-,35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-5 [D153N]
(Homo sapiens (Human)) | BDBM50124906
(CHEMBL3623776)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C60H97N19O19S2/c1-7-27(3)43-54(93)71-35-25-99-100-26-36(72-55(94)45(29(5)81)73-42(85)23-66-47(86)32(21-40(61)83)68-52(91)37-14-10-18-77(37)57(96)33(22-41(62)84)69-50(35)89)51(90)76-46(30(6)82)56(95)67-31(13-9-17-65-60(63)64)48(87)70-34(24-80)49(88)75-44(28(4)8-2)59(98)79-20-12-16-39(79)58(97)78-19-11-15-38(78)53(92)74-43/h27-39,43-46,80-82H,7-26H2,1-6H3,(H2,61,83)(H2,62,84)(H,66,86)(H,67,95)(H,68,91)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)(H4,63,64,65)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50513785
(CHEMBL4575658)Show SMILES NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C76H97N21O19S2/c77-60(100)32-51-63(104)83-35-61(101)85-49(28-40-10-2-1-3-11-40)66(107)94-55-37-117-118-38-56(70(111)91-53(30-42-33-82-46-13-5-4-12-45(42)46)74(115)95-25-7-15-57(95)72(113)89-51)93-65(106)48(22-23-62(102)103)87-71(112)58-16-8-26-96(58)75(116)59-17-9-27-97(59)73(114)52(29-41-18-20-44(99)21-19-41)90-68(109)54(36-98)92-64(105)47(14-6-24-81-76(78)79)86-67(108)50(88-69(55)110)31-43-34-80-39-84-43/h1-5,10-13,18-21,33-34,39,47-59,82,98-99H,6-9,14-17,22-32,35-38H2,(H2,77,100)(H,80,84)(H,83,104)(H,85,101)(H,86,108)(H,87,112)(H,88,110)(H,89,113)(H,90,109)(H,91,111)(H,92,105)(H,93,106)(H,94,107)(H,102,103)(H4,78,79,81)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 1... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50513783
(CHEMBL4456620)Show SMILES NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C74H96N20O19S2/c75-58(97)33-49-61(101)80-35-59(98)82-47(29-40-11-3-1-4-12-40)64(104)91-53-37-114-115-38-54(68(108)88-50(30-41-13-5-2-6-14-41)71(111)92-26-8-16-55(92)70(110)86-49)90-63(103)46(23-24-60(99)100)84-69(109)56-17-9-27-93(56)73(113)57-18-10-28-94(57)72(112)51(31-42-19-21-44(96)22-20-42)87-66(106)52(36-95)89-62(102)45(15-7-25-79-74(76)77)83-65(105)48(85-67(53)107)32-43-34-78-39-81-43/h1-6,11-14,19-22,34,39,45-57,95-96H,7-10,15-18,23-33,35-38H2,(H2,75,97)(H,78,81)(H,80,101)(H,82,98)(H,83,105)(H,84,109)(H,85,107)(H,86,110)(H,87,106)(H,88,108)(H,89,102)(H,90,103)(H,91,104)(H,99,100)(H4,76,77,79)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 1... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340049
(5-amino-2-(3-chlorobenzyl)-7-(2-(dimethylamino)eth...)Show SMILES CN(C)CCn1ncc2c3nn(Cc4cccc(Cl)c4)c(=O)n3c(N)nc12 Show InChI InChI=1S/C17H19ClN8O/c1-23(2)6-7-24-14-13(9-20-24)15-22-25(17(27)26(15)16(19)21-14)10-11-4-3-5-12(18)8-11/h3-5,8-9H,6-7,10H2,1-2H3,(H2,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5 [D153N]
(Homo sapiens (Human)) | BDBM50125021
(CHEMBL3623779)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C58H92N20O20S2/c1-5-25(2)42-52(93)71-33-23-99-100-24-34(72-53(94)43(26(3)80)73-41(85)21-65-45(86)29(18-38(59)82)67-50(91)35-11-7-15-76(35)55(96)30(19-39(60)83)69-48(33)89)49(90)75-44(27(4)81)54(95)66-28(10-6-14-64-58(62)63)46(87)70-32(22-79)47(88)68-31(20-40(61)84)56(97)78-17-9-13-37(78)57(98)77-16-8-12-36(77)51(92)74-42/h25-37,42-44,79-81H,5-24H2,1-4H3,(H2,59,82)(H2,60,83)(H2,61,84)(H,65,86)(H,66,95)(H,67,91)(H,68,88)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,90)(H4,62,63,64)/t25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340043
(5-amino-2-(3-chlorobenzyl)-7-(2-(4-morpholinopiper...)Show SMILES Nc1nc2n(CCN3CCC(CC3)N3CCOCC3)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C24H30ClN9O2/c25-18-3-1-2-17(14-18)16-33-24(35)34-22(29-33)20-15-27-32(21(20)28-23(34)26)9-8-30-6-4-19(5-7-30)31-10-12-36-13-11-31/h1-3,14-15,19H,4-13,16H2,(H2,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50507482
(CHEMBL4531700)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 |r| Show InChI InChI=1S/C138H208N44O50S6/c1-8-63(5)109-135(230)172-76(39-62(3)4)123(218)166-71(26-31-93(140)187)118(213)165-75(30-35-97(144)191)121(216)176-87-57-234-236-59-89-132(227)162-69(19-13-14-36-139)112(207)151-49-103(197)159-79(42-98(145)192)113(208)152-50-102(196)158-78(41-67-22-24-68(186)25-23-67)124(219)175-86-56-233-238-61-91(179-127(222)82(45-108(204)205)171-129(224)85(55-185)173-126(221)81(44-107(202)203)170-120(215)74(29-34-96(143)190)164-119(214)73(168-130(87)225)28-33-95(142)189)137(232)182-38-16-21-92(182)134(229)155-48-100(194)156-65(7)111(206)174-90(133(228)181-110(64(6)9-2)136(231)178-89)60-237-235-58-88(131(226)167-72(27-32-94(141)188)117(212)163-70(122(217)180-109)20-15-37-148-138(146)147)177-125(220)77(40-66-17-11-10-12-18-66)157-101(195)47-149-99(193)46-150-114(209)80(43-106(200)201)169-128(223)84(54-184)161-105(199)51-153-115(210)83(53-183)160-104(198)52-154-116(86)211/h10-12,17-18,22-25,62-65,69-92,109-110,183-186H,8-9,13-16,19-21,26-61,139H2,1-7H3,(H2,140,187)(H2,141,188)(H2,142,189)(H2,143,190)(H2,144,191)(H2,145,192)(H,149,193)(H,150,209)(H,151,207)(H,152,208)(H,153,210)(H,154,211)(H,155,229)(H,156,194)(H,157,195)(H,158,196)(H,159,197)(H,160,198)(H,161,199)(H,162,227)(H,163,212)(H,164,214)(H,165,213)(H,166,218)(H,167,226)(H,168,225)(H,169,223)(H,170,215)(H,171,224)(H,172,230)(H,173,221)(H,174,206)(H,175,219)(H,176,216)(H,177,220)(H,178,231)(H,179,222)(H,180,217)(H,181,228)(H,200,201)(H,202,203)(H,204,205)(H4,146,147,148)/t63-,64-,65-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,109-,110-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of trypsin (unknown origin) using Bz-FVR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins ... |
ACS Med Chem Lett 9: 1258-1262 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00422
BindingDB Entry DOI: 10.7270/Q2Q81HCD |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50533535
(CHEMBL4440685)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N3)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN |r| Show InChI InChI=1S/C142H226N50O47S6/c1-8-68(5)110-135(235)181-81(44-67(3)4)123(223)175-75(24-13-15-37-143)117(217)173-76(25-14-16-38-144)120(220)186-92-62-241-243-64-94-131(231)172-74(26-17-39-156-139(148)149)113(213)161-54-104(203)169-84(47-99(147)198)114(214)162-55-103(202)168-82(46-72-31-33-73(196)34-32-72)124(224)185-91(116(216)164-57-105(204)170-88(58-193)115(215)163-56-106(205)171-89(59-194)128(228)182-87(138(238)239)50-109(210)211)61-240-245-66-96(189-127(227)86(49-108(208)209)180-129(229)90(60-195)183-126(226)85(48-107(206)207)179-119(219)78(28-19-41-158-141(152)153)174-118(218)77(177-130(92)230)27-18-40-157-140(150)151)137(237)192-43-21-30-97(192)134(234)165-53-101(200)166-70(7)112(212)184-95(133(233)191-111(69(6)9-2)136(236)188-94)65-244-242-63-93(187-121(221)80(35-36-98(146)197)167-102(201)52-160-100(199)51-145)132(232)178-83(45-71-22-11-10-12-23-71)125(225)176-79(122(222)190-110)29-20-42-159-142(154)155/h10-12,22-23,31-34,67-70,74-97,110-111,193-196H,8-9,13-21,24-30,35-66,143-145H2,1-7H3,(H2,146,197)(H2,147,198)(H,160,199)(H,161,213)(H,162,214)(H,163,215)(H,164,216)(H,165,234)(H,166,200)(H,167,201)(H,168,202)(H,169,203)(H,170,204)(H,171,205)(H,172,231)(H,173,217)(H,174,218)(H,175,223)(H,176,225)(H,177,230)(H,178,232)(H,179,219)(H,180,229)(H,181,235)(H,182,228)(H,183,226)(H,184,212)(H,185,224)(H,186,220)(H,187,221)(H,188,236)(H,189,227)(H,190,222)(H,191,233)(H,206,207)(H,208,209)(H,210,211)(H,238,239)(H4,148,149,156)(H4,150,151,157)(H4,152,153,158)(H4,154,155,159)/t68-,69-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,110-,111-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of trypsin (unknown origin) using Bz-FVRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis |
J Med Chem 59: 7287-92 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00557
BindingDB Entry DOI: 10.7270/Q29G5R98 |
More data for this
Ligand-Target Pair | |
Kallikrein-14
(Homo sapiens (Human)) | BDBM50125028
(CHEMBL3623791)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50169307
(2-Furan-2-yl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimi...)Show InChI InChI=1S/C15H11N5O/c16-15-17-11(10-5-2-1-3-6-10)9-13-18-14(19-20(13)15)12-7-4-8-21-12/h1-9H,(H2,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50125048
(CHEMBL3623788)Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@]([H])(NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC |r| Show InChI InChI=1S/C55H93N21O15S2/c1-4-28(2)41-52(89)76-20-10-15-39(76)51(88)75-19-9-14-38(75)49(86)67-33(13-8-18-64-55(60)61)45(82)71-36(47(84)69-34(53(90)91)21-30-23-62-27-65-30)25-92-93-26-37(72-43(80)31(66-40(79)22-57)12-7-17-63-54(58)59)48(85)74-42(29(3)78)50(87)68-32(11-5-6-16-56)44(81)70-35(24-77)46(83)73-41/h23,27-29,31-39,41-42,77-78H,4-22,24-26,56-57H2,1-3H3,(H,62,65)(H,66,79)(H,67,86)(H,68,87)(H,69,84)(H,70,81)(H,71,82)(H,72,80)(H,73,83)(H,74,85)(H,90,91)(H4,58,59,63)(H4,60,61,64)/t28-,29+,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340046
(7-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl)-5...)Show SMILES Nc1nc2n(CCN3CCC4(CC3)OCCO4)ncc2c2nn(Cc3ccccc3)c(=O)n12 Show InChI InChI=1S/C22H26N8O3/c23-20-25-18-17(19-26-29(21(31)30(19)20)15-16-4-2-1-3-5-16)14-24-28(18)11-10-27-8-6-22(7-9-27)32-12-13-33-22/h1-5,14H,6-13,15H2,(H2,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340042
(5-amino-2-benzyl-7-(2-(4-(methylsulfonyl)piperazin...)Show SMILES CS(=O)(=O)N1CCN(CCn2ncc3c4nn(Cc5ccccc5)c(=O)n4c(N)nc23)CC1 Show InChI InChI=1S/C20H25N9O3S/c1-33(31,32)26-10-7-25(8-11-26)9-12-27-17-16(13-22-27)18-24-28(14-15-5-3-2-4-6-15)20(30)29(18)19(21)23-17/h2-6,13H,7-12,14H2,1H3,(H2,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50513782
(CHEMBL4513520)Show SMILES NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C73H94N20O19S2/c74-57(96)31-47-60(100)79-34-58(97)81-45(27-39-11-3-1-4-12-39)62(102)89-52-36-113-114-37-53(67(107)87-49(28-40-13-5-2-6-14-40)70(110)91-24-8-16-54(91)68(108)84-47)90-64(104)48(32-59(98)99)85-69(109)55-17-9-25-92(55)72(112)56-18-10-26-93(56)71(111)50(29-41-19-21-43(95)22-20-41)86-65(105)51(35-94)88-61(101)44(15-7-23-78-73(75)76)82-63(103)46(83-66(52)106)30-42-33-77-38-80-42/h1-6,11-14,19-22,33,38,44-56,94-95H,7-10,15-18,23-32,34-37H2,(H2,74,96)(H,77,80)(H,79,100)(H,81,97)(H,82,103)(H,83,106)(H,84,108)(H,85,109)(H,86,105)(H,87,107)(H,88,101)(H,89,102)(H,90,104)(H,98,99)(H4,75,76,78)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 1... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340048
(5-amino-2-benzyl-7-(2-morpholinoethyl)-2H-pyrazolo...)Show SMILES Nc1nc2n(CCN3CCOCC3)ncc2c2nn(Cc3ccccc3)c(=O)n12 Show InChI InChI=1S/C19H22N8O2/c20-18-22-16-15(12-21-25(16)7-6-24-8-10-29-11-9-24)17-23-26(19(28)27(17)18)13-14-4-2-1-3-5-14/h1-5,12H,6-11,13H2,(H2,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50125044
(CHEMBL3623790)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C69H104N20O17S2/c1-7-34(4)53-64(102)78-40(18-12-22-74-69(72)73)57(95)81-44(31-90)59(97)86-55(36(6)9-3)68(106)89-25-15-21-49(89)67(105)88-24-14-20-48(88)63(101)85-54(35(5)8-2)65(103)83-45-32-107-108-33-46(61(99)84-53)82-58(96)41(26-37-29-75-39-17-11-10-16-38(37)39)77-52(93)30-76-56(94)42(27-50(70)91)79-62(100)47-19-13-23-87(47)66(104)43(28-51(71)92)80-60(45)98/h10-11,16-17,29,34-36,40-49,53-55,75,90H,7-9,12-15,18-28,30-33H2,1-6H3,(H2,70,91)(H2,71,92)(H,76,94)(H,77,93)(H,78,102)(H,79,100)(H,80,98)(H,81,95)(H,82,96)(H,83,103)(H,84,99)(H,85,101)(H,86,97)(H4,72,73,74)/t34-,35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340041
(5-amino-2-(3-chlorobenzyl)-7-(2-(4-(methylsulfonyl...)Show SMILES CS(=O)(=O)N1CCN(CCn2ncc3c4nn(Cc5cccc(Cl)c5)c(=O)n4c(N)nc23)CC1 Show InChI InChI=1S/C20H24ClN9O3S/c1-34(32,33)27-8-5-26(6-9-27)7-10-28-17-16(12-23-28)18-25-29(20(31)30(18)19(22)24-17)13-14-3-2-4-15(21)11-14/h2-4,11-12H,5-10,13H2,1H3,(H2,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340045
(7-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl)-5...)Show SMILES Nc1nc2n(CCN3CCC4(CC3)OCCO4)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C22H25ClN8O3/c23-16-3-1-2-15(12-16)14-30-21(32)31-19(27-30)17-13-25-29(18(17)26-20(31)24)9-8-28-6-4-22(5-7-28)33-10-11-34-22/h1-3,12-13H,4-11,14H2,(H2,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340034
(5-amino-2-benzyl-7-(2-(4-(pyrazin-2-yl)piperazin-1...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3cnccn3)ncc2c2nn(Cc3ccccc3)c(=O)n12 Show InChI InChI=1S/C23H25N11O/c24-22-28-20-18(21-29-33(23(35)34(21)22)16-17-4-2-1-3-5-17)14-27-32(20)13-10-30-8-11-31(12-9-30)19-15-25-6-7-26-19/h1-7,14-15H,8-13,16H2,(H2,24,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 12.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340033
(5-amino-2-(3-chlorobenzyl)-7-(2-(4-(pyrazin-2-yl)p...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3cnccn3)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C23H24ClN11O/c24-17-3-1-2-16(12-17)15-34-23(36)35-21(30-34)18-13-28-33(20(18)29-22(35)25)11-8-31-6-9-32(10-7-31)19-14-26-4-5-27-19/h1-5,12-14H,6-11,15H2,(H2,25,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 12.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340047
(5-amino-2-(3-chlorobenzyl)-7-(2-morpholinoethyl)-2...)Show SMILES Nc1nc2n(CCN3CCOCC3)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C19H21ClN8O2/c20-14-3-1-2-13(10-14)12-27-19(29)28-17(24-27)15-11-22-26(16(15)23-18(28)21)5-4-25-6-8-30-9-7-25/h1-3,10-11H,4-9,12H2,(H2,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 14.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340035
(5-amino-2-(3-chlorobenzyl)-7-(2-(4-(2-fluoro-4-(2-...)Show SMILES COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3c4nn(Cc4cccc(Cl)c4)c3=O)CC2)c(F)c1 Show InChI InChI=1S/C28H31ClFN9O3/c1-41-13-14-42-21-5-6-24(23(30)16-21)36-10-7-35(8-11-36)9-12-37-25-22(17-32-37)26-34-38(28(40)39(26)27(31)33-25)18-19-3-2-4-20(29)15-19/h2-6,15-17H,7-14,18H2,1H3,(H2,31,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50124906
(CHEMBL3623776)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C60H97N19O19S2/c1-7-27(3)43-54(93)71-35-25-99-100-26-36(72-55(94)45(29(5)81)73-42(85)23-66-47(86)32(21-40(61)83)68-52(91)37-14-10-18-77(37)57(96)33(22-41(62)84)69-50(35)89)51(90)76-46(30(6)82)56(95)67-31(13-9-17-65-60(63)64)48(87)70-34(24-80)49(88)75-44(28(4)8-2)59(98)79-20-12-16-39(79)58(97)78-19-11-15-38(78)53(92)74-43/h27-39,43-46,80-82H,7-26H2,1-6H3,(H2,61,83)(H2,62,84)(H,66,86)(H,67,95)(H,68,91)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)(H4,63,64,65)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris X33 using KHLY-pNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Kallikrein-14
(Homo sapiens (Human)) | BDBM50513781
(CHEMBL4466351)Show SMILES NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N2 |r| Show InChI InChI=1S/C72H95N19O21S2/c73-55(95)31-45-59(100)78-33-57(97)79-44(28-38-14-18-40(93)19-15-38)62(103)88-50-35-113-114-36-51(66(107)85-47(29-37-8-2-1-3-9-37)69(110)89-25-5-11-52(89)68(109)83-45)87-61(102)43(22-23-58(98)99)81-67(108)53-12-6-26-90(53)71(112)54-13-7-27-91(54)70(111)48(30-39-16-20-41(94)21-17-39)84-64(105)49(34-92)86-60(101)42(10-4-24-77-72(75)76)80-63(104)46(32-56(74)96)82-65(50)106/h1-3,8-9,14-21,42-54,92-94H,4-7,10-13,22-36H2,(H2,73,95)(H2,74,96)(H,78,100)(H,79,97)(H,80,104)(H,81,108)(H,82,106)(H,83,109)(H,84,105)(H,85,107)(H,86,101)(H,87,102)(H,88,103)(H,98,99)(H4,75,76,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human KLK14 expressed in Spodoptera frugiperda Sf9 cells using Boc-QAR-MCA as susbtrate measured every 60 secs for 10 mins ... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
Kallikrein-4
(Homo sapiens (Human)) | BDBM50125028
(CHEMBL3623791)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Queensland University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method |
J Med Chem 58: 8257-68 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01148
BindingDB Entry DOI: 10.7270/Q2PR7XSJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340037
(5-amino-2-(3-chlorobenzyl)-7-(2-(4-(2,4-difluoroph...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3F)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C25H24ClF2N9O/c26-17-3-1-2-16(12-17)15-36-25(38)37-23(32-36)19-14-30-35(22(19)31-24(37)29)11-8-33-6-9-34(10-7-33)21-5-4-18(27)13-20(21)28/h1-5,12-14H,6-11,15H2,(H2,29,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 23.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Kallikrein-14
(Homo sapiens (Human)) | BDBM50513780
(CHEMBL4456106)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC |r| Show InChI InChI=1S/C67H105N19O17S2/c1-6-35(3)51-62(99)80-44-33-104-105-34-45(79-55(92)39(20-13-25-72-67(70)71)74-50(90)31-73-54(91)41(30-49(69)89)76-60(97)46-21-14-26-84(46)64(101)42(77-58(44)95)29-38-17-9-8-10-18-38)59(96)83-53(37(5)88)63(100)75-40(19-11-12-24-68)56(93)78-43(32-87)57(94)82-52(36(4)7-2)66(103)86-28-16-23-48(86)65(102)85-27-15-22-47(85)61(98)81-51/h8-10,17-18,35-37,39-48,51-53,87-88H,6-7,11-16,19-34,68H2,1-5H3,(H2,69,89)(H,73,91)(H,74,90)(H,75,100)(H,76,97)(H,77,95)(H,78,93)(H,79,92)(H,80,99)(H,81,98)(H,82,94)(H,83,96)(H4,70,71,72)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Inhibition of recombinant KLK14 (unknown origin) expressed in Spodoptera frugiperda Sf9 cells using pNA peptide as susbtrate measured every 10 secs f... |
J Med Chem 62: 3696-3706 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00211
BindingDB Entry DOI: 10.7270/Q2639T2R |
More data for this
Ligand-Target Pair | |
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