Found 4172 hits with Last Name = 'rai' and Initial = 'd' 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 | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50590042
(CHEMBL5175981)Show SMILES [H][C@]12CSc3nnc(SC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c1CCC2C(COC(=O)NCCN)C2CCc31 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >0.00549 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | 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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00800 | 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 bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins |
Eur J Med Chem 155: 695-704 (2018)
Article DOI: 10.1016/j.ejmech.2018.06.029
BindingDB Entry DOI: 10.7270/Q29026CK |
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 | |
Serine protease 1
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0300 | 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 human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins |
Eur J Med Chem 155: 695-704 (2018)
Article DOI: 10.1016/j.ejmech.2018.06.029
BindingDB Entry DOI: 10.7270/Q29026CK |
More data for this
Ligand-Target Pair | |
Plasminogen
(Homo sapiens (Human)) | BDBM50518241
(CHEMBL4569923)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r| Show InChI InChI=1S/C72H107N21O18S2/c1-3-39(2)57-67(108)89-51-38-113-112-37-50(88-59(100)43(17-9-27-78-71(74)75)81-55(96)35-80-58(99)47(34-56(97)98)85-65(106)52-19-11-29-91(52)69(110)48(86-64(51)105)33-40-14-5-4-6-15-40)63(104)84-46(32-41-22-24-42(95)25-23-41)61(102)82-44(16-7-8-26-73)60(101)87-49(36-94)62(103)83-45(18-10-28-79-72(76)77)68(109)93-31-13-21-54(93)70(111)92-30-12-20-53(92)66(107)90-57/h4-6,14-15,22-25,39,43-54,57,94-95H,3,7-13,16-21,26-38,73H2,1-2H3,(H,80,99)(H,81,96)(H,82,102)(H,83,103)(H,84,104)(H,85,106)(H,86,105)(H,87,101)(H,88,100)(H,89,108)(H,90,107)(H,97,98)(H4,74,75,78)(H4,76,77,79)/t39-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0410 | 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 human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins |
J Med Chem 62: 552-560 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01139
BindingDB Entry DOI: 10.7270/Q2MS3X3S |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50449678
(CHEMBL4164510)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r| Show InChI InChI=1S/C74H104N18O18S2/c1-4-40(2)59-69(106)87-52-38-111-112-39-53(86-62(99)46(21-12-28-78-74(76)77)80-57(95)36-79-61(98)48(35-58(96)97)82-67(104)54-22-13-29-90(54)71(108)49(84-65(52)102)33-42-16-6-5-7-17-42)66(103)89-60(41(3)94)70(107)81-47(20-10-11-27-75)63(100)85-51(37-93)64(101)83-50(34-43-25-26-44-18-8-9-19-45(44)32-43)72(109)92-31-15-24-56(92)73(110)91-30-14-23-55(91)68(105)88-59/h5-9,16-19,25-26,32,40-41,46-56,59-60,93-94H,4,10-15,20-24,27-31,33-39,75H2,1-3H3,(H,79,98)(H,80,95)(H,81,107)(H,82,104)(H,83,101)(H,84,102)(H,85,100)(H,86,99)(H,87,106)(H,88,105)(H,89,103)(H,96,97)(H4,76,77,78)/t40-,41+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0460 | 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 bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins |
Eur J Med Chem 155: 695-704 (2018)
Article DOI: 10.1016/j.ejmech.2018.06.029
BindingDB Entry DOI: 10.7270/Q29026CK |
More data for this
Ligand-Target Pair | |
Plasminogen
(Homo sapiens (Human)) | BDBM50518240
(CHEMBL4439523)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r| Show InChI InChI=1S/C72H107N19O18S2/c1-3-40(2)58-68(106)87-52-39-111-110-38-51(86-60(98)44(19-11-29-77-72(75)76)79-56(94)36-78-59(97)48(35-57(95)96)83-66(104)53-20-12-30-89(53)70(108)49(84-65(52)103)34-41-15-5-4-6-16-41)64(102)82-47(33-42-23-25-43(93)26-24-42)62(100)80-45(17-7-9-27-73)61(99)85-50(37-92)63(101)81-46(18-8-10-28-74)69(107)91-32-14-22-55(91)71(109)90-31-13-21-54(90)67(105)88-58/h4-6,15-16,23-26,40,44-55,58,92-93H,3,7-14,17-22,27-39,73-74H2,1-2H3,(H,78,97)(H,79,94)(H,80,100)(H,81,101)(H,82,102)(H,83,104)(H,84,103)(H,85,99)(H,86,98)(H,87,106)(H,88,105)(H,95,96)(H4,75,76,77)/t40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0510 | 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 human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins |
J Med Chem 62: 552-560 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01139
BindingDB Entry DOI: 10.7270/Q2MS3X3S |
More data for this
Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50590040
(CHEMBL5185945)Show SMILES [H][C@]12CSc3nnc(SC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c1CCC2C(COC(=O)NCCOCCOCCN)C2CCc31 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0575 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50449677
(CHEMBL4172393)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r| Show InChI InChI=1S/C76H106N18O18S2/c1-4-42(2)61-71(108)89-54-40-113-114-41-55(88-64(101)48(22-13-31-80-76(78)79)82-59(97)38-81-63(100)50(37-60(98)99)84-69(106)56-23-14-32-92(56)73(110)51(86-67(54)104)35-44-17-7-5-8-18-44)68(105)91-62(43(3)96)72(109)83-49(21-11-12-30-77)65(102)87-53(39-95)66(103)85-52(36-45-26-28-47(29-27-45)46-19-9-6-10-20-46)74(111)94-34-16-25-58(94)75(112)93-33-15-24-57(93)70(107)90-61/h5-10,17-20,26-29,42-43,48-58,61-62,95-96H,4,11-16,21-25,30-41,77H2,1-3H3,(H,81,100)(H,82,97)(H,83,109)(H,84,106)(H,85,103)(H,86,104)(H,87,102)(H,88,101)(H,89,108)(H,90,107)(H,91,105)(H,98,99)(H4,78,79,80)/t42-,43+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0620 | 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 bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins |
Eur J Med Chem 155: 695-704 (2018)
Article DOI: 10.1016/j.ejmech.2018.06.029
BindingDB Entry DOI: 10.7270/Q29026CK |
More data for this
Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50581303
(CHEMBL5087859)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)[C@@H](C)O |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0692 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillat... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00095
BindingDB Entry DOI: 10.7270/Q2N301TQ |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50520068
(CHEMBL4447828)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)C2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=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/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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 bovine beta-trypsin using L-BAPNA as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins |
J Med Chem 63: 816-826 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01811
BindingDB Entry DOI: 10.7270/Q2RX9GG7 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50502661
(CHEMBL4531752)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)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CC(O)=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/C69H106N16O18S2/c1-6-37(3)55-64(99)78-46-35-104-105-36-47(79-59(94)43(20-13-25-73-69(71)72)75-53(90)33-74-58(93)41(32-54(91)92)30-52(89)48-21-14-26-83(48)66(101)42(31-51(46)88)29-40-17-9-8-10-18-40)62(97)82-57(39(5)87)65(100)76-44(19-11-12-24-70)60(95)77-45(34-86)61(96)81-56(38(4)7-2)68(103)85-28-16-23-50(85)67(102)84-27-15-22-49(84)63(98)80-55/h8-10,17-18,37-39,41-50,55-57,86-87H,6-7,11-16,19-36,70H2,1-5H3,(H,74,93)(H,75,90)(H,76,100)(H,77,95)(H,78,99)(H,79,94)(H,80,98)(H,81,96)(H,82,97)(H,91,92)(H4,71,72,73)/t37-,38-,39+,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,55-,56-,57-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 bovine beta-trypsin using L-BAPNA as substrate preincubated for 5 mins followed by substrate addition and measured for 60 mins by color... |
ACS Med Chem Lett 10: 1234-1239 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00253
BindingDB Entry DOI: 10.7270/Q2N58QNG |
More data for this
Ligand-Target Pair | |
Cathepsin G
(Homo sapiens (Human)) | BDBM50520048
(CHEMBL4450993)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)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(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 Show InChI InChI=1S/C71H92N14O20S2/c1-4-38(2)58-68(102)81-51-37-107-106-36-50(80-61(95)45(30-40-14-7-5-8-15-40)74-55(88)34-72-60(94)47(33-57(91)92)77-66(100)52-18-11-27-83(52)70(104)48(78-65(51)99)32-41-16-9-6-10-17-41)64(98)73-39(3)59(93)76-46(31-42-21-23-43(87)24-22-42)62(96)79-49(35-86)63(97)75-44(25-26-56(89)90)69(103)85-29-13-20-54(85)71(105)84-28-12-19-53(84)67(101)82-58/h5-10,14-17,21-24,38-39,44-54,58,86-87H,4,11-13,18-20,25-37H2,1-3H3,(H,72,94)(H,73,98)(H,74,88)(H,75,97)(H,76,93)(H,77,100)(H,78,99)(H,79,96)(H,80,95)(H,81,102)(H,82,101)(H,89,90)(H,91,92)/t38-,39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs |
J Med Chem 63: 816-826 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01811
BindingDB Entry DOI: 10.7270/Q2RX9GG7 |
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 | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50027084
(Melatonan)Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.112 | 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
Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi... |
J Med Chem 61: 3674-3684 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ |
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 | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50027084
(Melatonan)Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r| | PDB
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UniChem
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| Article
PubMed
| 0.132 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
More data for this
Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50027084
(Melatonan)Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r| | PDB
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UniProtKB/SwissProt
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UniChem
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| Article
PubMed
| 0.132 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillat... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00095
BindingDB Entry DOI: 10.7270/Q2N301TQ |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M1
(Homo sapiens (Human)) | BDBM50549891
(CHEMBL4790083)Show SMILES O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CC2CCC(C1)N2c1ccc(cn1)C#N |TLB:1:16:23:19.20| | UniProtKB/SwissProt
antibodypedia
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PC sid
UniChem
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes assessed as inhibition constant incubated fo... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00626
BindingDB Entry DOI: 10.7270/Q2445R41 |
More data for this
Ligand-Target Pair | |
Plasminogen
(Homo sapiens (Human)) | BDBM50518249
(CHEMBL4588827)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](Cc2ccc(O)cc2)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)CC |r| Show InChI InChI=1S/C72H106N18O18S2/c1-5-39(3)57-68(105)85-51-38-110-109-37-50(84-60(97)44(19-12-28-76-72(74)75)78-55(93)35-77-59(96)47(34-56(94)95)81-66(103)52-20-13-29-88(52)69(106)48(82-65(51)102)33-41-16-8-7-9-17-41)64(101)80-46(32-42-23-25-43(92)26-24-42)62(99)79-45(18-10-11-27-73)61(98)83-49(36-91)63(100)87-58(40(4)6-2)71(108)90-31-15-22-54(90)70(107)89-30-14-21-53(89)67(104)86-57/h7-9,16-17,23-26,39-40,44-54,57-58,91-92H,5-6,10-15,18-22,27-38,73H2,1-4H3,(H,77,96)(H,78,93)(H,79,99)(H,80,101)(H,81,103)(H,82,102)(H,83,98)(H,84,97)(H,85,105)(H,86,104)(H,87,100)(H,94,95)(H4,74,75,76)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.140 | 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 human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins |
J Med Chem 62: 552-560 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01139
BindingDB Entry DOI: 10.7270/Q2MS3X3S |
More data for this
Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50581298
(CHEMBL5094168)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.148 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillat... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00095
BindingDB Entry DOI: 10.7270/Q2N301TQ |
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 | |
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 | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50449679
(CHEMBL4167071)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r| Show InChI InChI=1S/C76H106N20O18S2/c1-4-41(2)60-70(110)91-53-39-115-116-40-54(90-63(103)47(20-11-29-81-75(77)78)84-58(99)37-83-62(102)49(36-59(100)101)86-68(108)55-22-13-31-94(55)72(112)50(88-66(53)106)34-43-16-7-5-8-17-43)67(107)93-61(42(3)98)71(111)85-48(21-12-30-82-76(79)80)64(104)89-52(38-97)65(105)87-51(35-44-25-27-46(28-26-44)45-18-9-6-10-19-45)73(113)96-33-15-24-57(96)74(114)95-32-14-23-56(95)69(109)92-60/h5-10,16-19,25-28,41-42,47-57,60-61,97-98H,4,11-15,20-24,29-40H2,1-3H3,(H,83,102)(H,84,99)(H,85,111)(H,86,108)(H,87,105)(H,88,106)(H,89,104)(H,90,103)(H,91,110)(H,92,109)(H,93,107)(H,100,101)(H4,77,78,81)(H4,79,80,82)/t41-,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.170 | 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 bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins |
Eur J Med Chem 155: 695-704 (2018)
Article DOI: 10.1016/j.ejmech.2018.06.029
BindingDB Entry DOI: 10.7270/Q29026CK |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM29098
(dibenzothiazepine, 12e)Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)cc1 |c:19| Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.200 | -54.8 | n/a | n/a | n/a | n/a | n/a | 7.2 | 22 |
ACADIA Pharmaceuticals AB
| Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit... |
J Med Chem 52: 1975-82 (2009)
Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM29100
(dibenzothiazepine, 12h)Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(F)c(Cl)c1 |c:19| Show InChI InChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.200 | -54.8 | n/a | n/a | n/a | n/a | n/a | 7.2 | 22 |
ACADIA Pharmaceuticals AB
| Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit... |
J Med Chem 52: 1975-82 (2009)
Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP |
More data for this
Ligand-Target Pair | |
Plasminogen
(Homo sapiens (Human)) | BDBM50518247
(CHEMBL4454304)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)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)NC(CCCCNC(N)=N)C(=O)N2 |r| Show InChI InChI=1S/C73H110N22O17S2/c1-3-40(2)58-68(109)91-52-39-114-113-38-51(90-60(101)44(18-8-10-28-80-72(76)77)83-57(99)36-82-59(100)48(35-56(75)98)87-66(107)53-20-12-30-93(53)70(111)49(88-65(52)106)34-41-15-5-4-6-16-41)64(105)86-47(33-42-23-25-43(97)26-24-42)62(103)84-45(17-7-9-27-74)61(102)89-50(37-96)63(104)85-46(19-11-29-81-73(78)79)69(110)95-32-14-22-55(95)71(112)94-31-13-21-54(94)67(108)92-58/h4-6,15-16,23-26,40,44-55,58,96-97H,3,7-14,17-22,27-39,74H2,1-2H3,(H2,75,98)(H,82,100)(H,83,99)(H,84,103)(H,85,104)(H,86,105)(H,87,107)(H,88,106)(H,89,102)(H,90,101)(H,91,109)(H,92,108)(H4,76,77,80)(H4,78,79,81)/t40-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.210 | 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 human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins |
J Med Chem 62: 552-560 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01139
BindingDB Entry DOI: 10.7270/Q2MS3X3S |
More data for this
Ligand-Target Pair | |
Chymase
(Homo sapiens (Human)) | BDBM50520051
(CHEMBL4592765)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 Show InChI InChI=1S/C70H98N18O21S2/c1-3-36(2)56-66(106)84-48-35-111-110-34-47(83-58(98)40(13-7-25-74-70(72)73)76-53(92)32-75-57(97)44(31-55(95)96)80-64(104)49-14-8-26-86(49)68(108)45(81-63(48)103)30-37-11-5-4-6-12-37)62(102)77-41(21-23-52(71)91)59(99)79-43(29-38-17-19-39(90)20-18-38)60(100)82-46(33-89)61(101)78-42(22-24-54(93)94)67(107)88-28-10-16-51(88)69(109)87-27-9-15-50(87)65(105)85-56/h4-6,11-12,17-20,36,40-51,56,89-90H,3,7-10,13-16,21-35H2,1-2H3,(H2,71,91)(H,75,97)(H,76,92)(H,77,102)(H,78,101)(H,79,99)(H,80,104)(H,81,103)(H,82,100)(H,83,98)(H,84,106)(H,85,105)(H,93,94)(H,95,96)(H4,72,73,74)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.220 | 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 chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 a... |
J Med Chem 63: 816-826 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01811
BindingDB Entry DOI: 10.7270/Q2RX9GG7 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50449680
(CHEMBL4170662)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r| Show InChI InChI=1S/C74H104N20O18S2/c1-4-39(2)58-68(108)89-51-37-113-114-38-52(88-61(101)45(19-10-26-79-73(75)76)82-56(97)35-81-60(100)47(34-57(98)99)84-66(106)53-21-12-28-92(53)70(110)48(86-64(51)104)32-41-15-6-5-7-16-41)65(105)91-59(40(3)96)69(109)83-46(20-11-27-80-74(77)78)62(102)87-50(36-95)63(103)85-49(33-42-24-25-43-17-8-9-18-44(43)31-42)71(111)94-30-14-23-55(94)72(112)93-29-13-22-54(93)67(107)90-58/h5-9,15-18,24-25,31,39-40,45-55,58-59,95-96H,4,10-14,19-23,26-30,32-38H2,1-3H3,(H,81,100)(H,82,97)(H,83,109)(H,84,106)(H,85,103)(H,86,104)(H,87,102)(H,88,101)(H,89,108)(H,90,107)(H,91,105)(H,98,99)(H4,75,76,79)(H4,77,78,80)/t39-,40+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.230 | 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 bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins |
Eur J Med Chem 155: 695-704 (2018)
Article DOI: 10.1016/j.ejmech.2018.06.029
BindingDB Entry DOI: 10.7270/Q29026CK |
More data for this
Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50590031
(CHEMBL5203986)Show SMILES [H][C@]12CSCc3ccc(CSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)cc3 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.245 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
More data for this
Ligand-Target Pair | |
Melanin-concentrating hormone receptor 1
(RAT) | BDBM50152456
((S)-3-{3-[4-(3-Acetylamino-phenyl)-piperidin-1-yl]...)Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2cccc(NC(C)=O)c2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3| Show InChI InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lundbeck Research USA, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells |
J Med Chem 50: 3870-82 (2007)
Article DOI: 10.1021/jm060381c
BindingDB Entry DOI: 10.7270/Q2930SWM |
More data for this
Ligand-Target Pair | |
Melanin-concentrating hormone receptor 1
(RAT) | BDBM50152456
((S)-3-{3-[4-(3-Acetylamino-phenyl)-piperidin-1-yl]...)Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2cccc(NC(C)=O)c2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3| Show InChI InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lundbeck Research USA, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]T226296 from rat recombinant MCH1 receptor |
J Med Chem 50: 3883-90 (2007)
Article DOI: 10.1021/jm060383x
BindingDB Entry DOI: 10.7270/Q25D8RJM |
More data for this
Ligand-Target Pair | |
Cathepsin G
(Homo sapiens (Human)) | BDBM50520051
(CHEMBL4592765)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 Show InChI InChI=1S/C70H98N18O21S2/c1-3-36(2)56-66(106)84-48-35-111-110-34-47(83-58(98)40(13-7-25-74-70(72)73)76-53(92)32-75-57(97)44(31-55(95)96)80-64(104)49-14-8-26-86(49)68(108)45(81-63(48)103)30-37-11-5-4-6-12-37)62(102)77-41(21-23-52(71)91)59(99)79-43(29-38-17-19-39(90)20-18-38)60(100)82-46(33-89)61(101)78-42(22-24-54(93)94)67(107)88-28-10-16-51(88)69(109)87-27-9-15-50(87)65(105)85-56/h4-6,11-12,17-20,36,40-51,56,89-90H,3,7-10,13-16,21-35H2,1-2H3,(H2,71,91)(H,75,97)(H,76,92)(H,77,102)(H,78,101)(H,79,99)(H,80,104)(H,81,103)(H,82,100)(H,83,98)(H,84,106)(H,85,105)(H,93,94)(H,95,96)(H4,72,73,74)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.260 | 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 human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs |
J Med Chem 63: 816-826 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01811
BindingDB Entry DOI: 10.7270/Q2RX9GG7 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420298
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
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| Purchase
MCE
PDB
UniChem
| | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer
| Assay Description
The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea... |
Science 374: 1-13 (2021)
BindingDB Entry DOI: 10.7270/Q23T9MCM |
More data for this
Ligand-Target Pair | |
Glutamate carboxypeptidase 2
(Rattus norvegicus) | BDBM17659
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.275 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
ZENECA Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was tested for inhibition of the Folate hydrolase |
J Med Chem 39: 619-22 (1996)
Article DOI: 10.1021/jm950801q
BindingDB Entry DOI: 10.7270/Q2FN16V8 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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 | |
Kappa-type opioid receptor
(Mus musculus (Mouse)) | BDBM50002184
(CHEMBL415330 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-A...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O Show InChI InChI=1S/C75H127N25O14/c1-7-45(6)61(71(113)96-54(25-17-35-88-75(84)85)72(114)100-36-18-26-58(100)70(112)95-51(22-12-14-32-77)65(107)97-55(37-43(2)3)67(109)92-50(62(79)104)21-11-13-31-76)99-66(108)53(24-16-34-87-74(82)83)93-64(106)52(23-15-33-86-73(80)81)94-68(110)56(38-44(4)5)98-69(111)57(40-46-19-9-8-10-20-46)91-60(103)42-89-59(102)41-90-63(105)49(78)39-47-27-29-48(101)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,101H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H2,79,104)(H,89,102)(H,90,105)(H,91,103)(H,92,109)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,107)(H,98,111)(H,99,108)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00158
BindingDB Entry DOI: 10.7270/Q21G0R4N |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM29096
(dibenzothiazepine, 12b)Show SMILES Clc1cccc(CNC(=O)c2ccc3Sc4ccccc4C(=Nc3c2)N2CCCCC2)c1 |c:22| Show InChI InChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.320 | -53.6 | n/a | n/a | n/a | n/a | n/a | 7.2 | 22 |
ACADIA Pharmaceuticals AB
| Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit... |
J Med Chem 52: 1975-82 (2009)
Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP |
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 | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50590039
(CHEMBL5185775)Show SMILES [H][C@]12CSC\C(CSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)=N\OCC(=O)NCCOCCOCCOCCN=[N+]=[N-] |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.389 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
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 | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50590030
(CHEMBL5175487)Show SMILES [H][C@]12CSCc3cccc(CSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.407 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058357
(1-[(S)-3-Methyl-2-(4-phenoxy-benzoylamino)-butyryl...)Show SMILES CC(C)[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-27(38)22-11-8-16-35(22)28(39)24(18(3)4)34-26(37)19-12-14-21(15-13-19)40-20-9-6-5-7-10-20/h5-7,9-10,12-15,17-18,22-24H,8,11,16H2,1-4H3,(H,33,38)(H,34,37)/t22?,23?,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
ZENECA Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay |
J Med Chem 40: 1876-85 (1997)
Article DOI: 10.1021/jm960819g
BindingDB Entry DOI: 10.7270/Q2X92BZJ |
More data for this
Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50590047
(CHEMBL5176443)Show SMILES [H][C@]12CSc3nnc(SC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c1CCC2C(COC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNC(=O)OCC4C5CCc6c(CCC45)c4SC[C@]5([H])NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc7c[nH]c8ccccc78)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc7ccccc7)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@]([H])(CSc6nn4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4c[nH]c6ccccc46)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC5=O)C2CCc31 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.417 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5 |
More data for this
Ligand-Target Pair | |
Chymotrypsinogen B2
(Homo sapiens) | BDBM50520048
(CHEMBL4450993)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)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(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 Show InChI InChI=1S/C71H92N14O20S2/c1-4-38(2)58-68(102)81-51-37-107-106-36-50(80-61(95)45(30-40-14-7-5-8-15-40)74-55(88)34-72-60(94)47(33-57(91)92)77-66(100)52-18-11-27-83(52)70(104)48(78-65(51)99)32-41-16-9-6-10-17-41)64(98)73-39(3)59(93)76-46(31-42-21-23-43(87)24-22-42)62(96)79-49(35-86)63(97)75-44(25-26-56(89)90)69(103)85-29-13-20-54(85)71(105)84-28-12-19-53(84)67(101)82-58/h5-10,14-17,21-24,38-39,44-54,58,86-87H,4,11-13,18-20,25-37H2,1-3H3,(H,72,94)(H,73,98)(H,74,88)(H,75,97)(H,76,93)(H,77,100)(H,78,99)(H,79,96)(H,80,95)(H,81,102)(H,82,101)(H,89,90)(H,91,92)/t38-,39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.420 | 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 human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs |
J Med Chem 63: 816-826 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01811
BindingDB Entry DOI: 10.7270/Q2RX9GG7 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058376
(4-((E)-2-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-iso...)Show SMILES CCOC(=O)c1ccc(\C=C\C(=O)N[C@@H](C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)C(F)(F)F)cc1 Show InChI InChI=1S/C28H36F3N3O6/c1-6-40-27(39)19-12-9-18(10-13-19)11-14-21(35)32-23(17(4)5)26(38)34-15-7-8-20(34)25(37)33-22(16(2)3)24(36)28(29,30)31/h9-14,16-17,20,22-23H,6-8,15H2,1-5H3,(H,32,35)(H,33,37)/b14-11+/t20?,22?,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
ZENECA Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay |
J Med Chem 40: 1876-85 (1997)
Article DOI: 10.1021/jm960819g
BindingDB Entry DOI: 10.7270/Q2X92BZJ |
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 | |
Plasminogen
(Homo sapiens (Human)) | BDBM50518253
(CHEMBL4579797)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C(CCCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r| Show InChI InChI=1S/C79H121N25O19S2/c1-3-43(2)62-73(120)100-56-42-125-124-41-55(99-64(111)47(20-11-31-88-78(83)84)91-60(107)39-90-63(110)52(38-61(108)109)96-71(118)57-22-13-33-102(57)75(122)53(97-70(56)117)37-44-16-5-4-6-17-44)69(116)95-51(36-45-25-27-46(106)28-26-45)67(114)92-48(18-7-9-29-80)66(113)98-54(40-105)68(115)93-49(21-12-32-89-79(85)86)65(112)94-50(19-8-10-30-87-77(81)82)74(121)104-35-15-24-59(104)76(123)103-34-14-23-58(103)72(119)101-62/h4-6,16-17,25-28,43,47-59,62,105-106H,3,7-15,18-24,29-42,80H2,1-2H3,(H,90,110)(H,91,107)(H,92,114)(H,93,115)(H,94,112)(H,95,116)(H,96,118)(H,97,117)(H,98,113)(H,99,111)(H,100,120)(H,101,119)(H,108,109)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/t43-,47-,48-,49-,50?,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.450 | 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 human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins |
J Med Chem 62: 552-560 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01139
BindingDB Entry DOI: 10.7270/Q2MS3X3S |
More data for this
Ligand-Target Pair | |
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