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Compile Data Set for Download or QSAR

Found 88413 hits with Last Name = 'ma' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.000200 -72.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.000500 -70.2n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.000500 -70.2n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112662
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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0.000800 -69.0n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112657
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
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0.000900 -68.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292202
PNG
(CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N
Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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0.00100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.00100 -68.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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0.00140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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0.00150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112663
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
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0.00150 -67.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292203
PNG
(CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7|
Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)
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0.00200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
PPYR1


(RAT)
BDBM82300
PNG
(CAS_59763-91-6 | NSC_41735 | PP, rat)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)N)C(C)O)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C195H298N58O57S/c1-17-96(8)151(182(302)243-135(88-145(200)266)177(297)249-155(103(15)257)186(306)241-130(81-95(6)7)175(295)248-154(102(14)256)184(304)234-125(31-22-73-217-195(210)211)188(308)252-76-25-34-140(252)179(299)230-118(30-21-72-216-194(208)209)161(281)235-127(156(201)276)82-104-36-46-110(258)47-37-104)245-176(296)133(85-107-42-52-113(261)53-43-107)238-162(282)117(29-20-71-215-193(206)207)225-160(280)116(28-19-70-214-192(204)205)226-170(290)128(79-93(2)3)236-166(286)121(58-64-144(199)265)232-183(303)153(101(13)255)247-168(288)123(60-66-148(270)271)229-172(292)132(84-106-40-50-112(260)51-41-106)237-165(285)119(56-62-142(197)263)223-157(277)98(10)220-159(279)115(27-18-69-213-191(202)203)224-163(283)120(57-63-143(198)264)227-164(284)122(59-65-147(268)269)228-173(293)134(87-109-90-212-92-219-109)242-185(305)152(100(12)254)246-158(278)99(11)221-169(289)131(83-105-38-48-111(259)49-39-105)239-174(294)136(89-150(274)275)222-146(267)91-218-178(298)138-32-23-75-251(138)190(310)137(86-108-44-54-114(262)55-45-108)244-167(287)124(68-78-311-16)231-180(300)141-35-26-77-253(141)189(309)126(61-67-149(272)273)233-171(291)129(80-94(4)5)240-181(301)139-33-24-74-250(139)187(307)97(9)196/h36-55,90,92-103,115-141,151-155,254-262H,17-35,56-89,91,196H2,1-16H3,(H2,197,263)(H2,198,264)(H2,199,265)(H2,200,266)(H2,201,276)(H,212,219)(H,218,298)(H,220,279)(H,221,289)(H,222,267)(H,223,277)(H,224,283)(H,225,280)(H,226,290)(H,227,284)(H,228,293)(H,229,292)(H,230,299)(H,231,300)(H,232,303)(H,233,291)(H,234,304)(H,235,281)(H,236,286)(H,237,285)(H,238,282)(H,239,294)(H,240,301)(H,241,306)(H,242,305)(H,243,302)(H,244,287)(H,245,296)(H,246,278)(H,247,288)(H,248,295)(H,249,297)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H4,202,203,213)(H4,204,205,214)(H4,206,207,215)(H4,208,209,216)(H4,210,211,217)/p+4/t96?,97?,98-,99-,100?,101?,102+,103?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,151-,152-,153-,154-,155-/m0/s1
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0.00270n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




Regul Pept 29-37 (1998)


Article DOI: 10.1016/s0167-0115(98)00050-0
BindingDB Entry DOI: 10.7270/Q2DV1HDX
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM128418
PNG
(US8802724, 23a | US8802724, 23c)
Show SMILES COC1COC2OCC(OC(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C12
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)
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US Patent
0.00290n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....


US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair
PPYR1


(RAT)
BDBM82286
PNG
(CAS_59763-91-6 | PP, human | PP,SALMON)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7+]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#16]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C185H287N53O54S2/c1-21-91(10)143(175(286)228-125(84-137(190)248)164(275)213-114(63-74-294-20)158(269)221-120(77-89(6)7)167(278)232-144(98(17)239)176(287)217-115(34-25-67-203-185(198)199)178(289)235-69-28-37-131(235)170(281)214-110(33-24-66-202-184(196)197)154(265)218-117(146(191)257)78-100-40-48-104(241)49-41-100)231-168(279)122(80-102-44-52-106(243)53-45-102)224-155(266)109(32-23-65-201-183(194)195)210-153(264)108(31-22-64-200-182(192)193)211-161(272)118(75-87(2)3)222-165(276)126(85-140(253)254)219-149(260)94(13)204-147(258)93(12)206-159(270)121(79-101-42-50-105(242)51-43-101)223-156(267)111(56-59-134(187)245)209-148(259)95(14)205-152(263)113(62-73-293-19)212-163(274)124(83-136(189)247)225-157(268)112(57-60-138(249)250)215-171(282)132-38-30-72-238(132)181(292)145(99(18)240)233-151(262)97(16)207-160(271)123(82-135(188)246)226-166(277)127(86-141(255)256)220-150(261)96(15)208-169(280)129-35-27-71-237(129)180(291)128(81-103-46-54-107(244)55-47-103)229-174(285)142(90(8)9)230-173(284)133-39-29-70-236(133)179(290)116(58-61-139(251)252)216-162(273)119(76-88(4)5)227-172(283)130-36-26-68-234(130)177(288)92(11)186/h40-55,87-99,108-133,142-145,239-244H,21-39,56-86,186H2,1-20H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,257)(H,204,258)(H,205,263)(H,206,270)(H,207,271)(H,208,280)(H,209,259)(H,210,264)(H,211,272)(H,212,274)(H,213,275)(H,214,281)(H,215,282)(H,216,273)(H,217,287)(H,218,265)(H,219,260)(H,220,261)(H,221,269)(H,222,276)(H,223,267)(H,224,266)(H,225,268)(H,226,277)(H,227,283)(H,228,286)(H,229,285)(H,230,284)(H,231,279)(H,232,278)(H,233,262)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/p+2/t91?,92?,93-,94-,95-,96?,97-,98+,99?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,142-,143-,144-,145-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




Regul Pept 29-37 (1998)


Article DOI: 10.1016/s0167-0115(98)00050-0
BindingDB Entry DOI: 10.7270/Q2DV1HDX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133524
PNG
(CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)
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0.00340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043393
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.00365n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
HIV-1 protease M2


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.00400 -65.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043396
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-na...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C23H22N8O5/c24-19-18-20(31-23(25)30-19)27-10-11(28-18)9-26-15-6-5-14(12-3-1-2-4-13(12)15)21(34)29-16(22(35)36)7-8-17(32)33/h1-6,10,16,26H,7-9H2,(H,29,34)(H,32,33)(H,35,36)(H4,24,25,27,30,31)
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0.00455n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043399
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C25H25N7O5/c1-32(12-13-10-17-21(26)30-25(27)31-22(17)28-11-13)19-8-6-16(14-4-2-3-5-15(14)19)23(35)29-18(24(36)37)7-9-20(33)34/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,28,30,31)
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0.00465n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00482n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043395
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C26H27N7O5/c1-13-14(11-29-23-21(13)22(27)31-26(28)32-23)12-33(2)19-9-7-17(15-5-3-4-6-16(15)19)24(36)30-18(25(37)38)8-10-20(34)35/h3-7,9,11,18H,8,10,12H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,29,31,32)
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0.00484n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM112659
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM112655
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM194
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O |r|
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
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0.00500 -65.6n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



University of Maryland



Assay Description
Inhibition assay using HIV protease and Sulfonamide compounds.


Chem Biol Drug Des 69: 298-313 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00514.x
BindingDB Entry DOI: 10.7270/Q2TQ6011
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043400
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES Cc1c(CNc2ccc(C(=O)NC(CCC(O)=O)C(O)=O)c3ccccc23)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C25H25N7O5/c1-12-13(11-29-22-20(12)21(26)31-25(27)32-22)10-28-17-7-6-16(14-4-2-3-5-15(14)17)23(35)30-18(24(36)37)8-9-19(33)34/h2-7,11,18,28H,8-10H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,29,31,32)
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0.00508n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043398
PNG
(2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)ccc2n1
Show InChI InChI=1S/C25H24N6O5/c26-22-17-11-13(5-7-19(17)30-25(27)31-22)12-28-18-8-6-16(14-3-1-2-4-15(14)18)23(34)29-20(24(35)36)9-10-21(32)33/h1-8,11,20,28H,9-10,12H2,(H,29,34)(H,32,33)(H,35,36)(H4,26,27,30,31)
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0.00520n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043394
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-am...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
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0.00522n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
PPYR1


(RAT)
BDBM82297
PNG
(CAS_59763-91-6 | PP, BOVINE)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7+]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#16]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C186H289N53O54S2/c1-21-92(10)144(176(287)229-126(85-138(191)249)165(276)215-116(65-76-295-20)160(271)223-122(79-90(6)7)168(279)233-145(99(17)240)177(288)219-117(34-25-69-204-186(199)200)179(290)236-71-28-37-132(236)171(282)216-111(33-24-68-203-185(197)198)155(266)220-119(147(192)258)80-101-40-48-105(242)49-41-101)232-169(280)124(82-103-44-52-107(244)53-45-103)226-156(267)110(32-23-67-202-184(195)196)211-154(265)109(31-22-66-201-183(193)194)212-163(274)120(77-88(2)3)224-166(277)127(86-141(254)255)221-150(261)95(13)205-148(259)94(12)207-161(272)123(81-102-42-50-106(243)51-43-102)225-159(270)112(56-60-135(188)246)210-149(260)96(14)206-153(264)115(64-75-294-19)214-157(268)113(57-61-136(189)247)213-158(269)114(58-62-139(250)251)217-172(283)133-38-30-74-239(133)182(293)146(100(18)241)234-152(263)98(16)208-162(273)125(84-137(190)248)227-167(278)128(87-142(256)257)222-151(262)97(15)209-170(281)130-35-27-73-238(130)181(292)129(83-104-46-54-108(245)55-47-104)230-175(286)143(91(8)9)231-174(285)134-39-29-72-237(134)180(291)118(59-63-140(252)253)218-164(275)121(78-89(4)5)228-173(284)131-36-26-70-235(131)178(289)93(11)187/h40-55,88-100,109-134,143-146,240-245H,21-39,56-87,187H2,1-20H3,(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,258)(H,205,259)(H,206,264)(H,207,272)(H,208,273)(H,209,281)(H,210,260)(H,211,265)(H,212,274)(H,213,269)(H,214,268)(H,215,276)(H,216,282)(H,217,283)(H,218,275)(H,219,288)(H,220,266)(H,221,261)(H,222,262)(H,223,271)(H,224,277)(H,225,270)(H,226,267)(H,227,278)(H,228,284)(H,229,287)(H,230,286)(H,231,285)(H,232,280)(H,233,279)(H,234,263)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)(H4,199,200,204)/p+2/t92?,93?,94-,95-,96-,97?,98-,99+,100?,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,143-,144-,145-,146-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




Regul Pept 29-37 (1998)


Article DOI: 10.1016/s0167-0115(98)00050-0
BindingDB Entry DOI: 10.7270/Q2DV1HDX
More data for this
Ligand-Target Pair
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM112662
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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0.00600 -64.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM112654
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1
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0.00600 -64.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50102711
PNG
(7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carbox...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)C1Cc2ccc(O)cc2CN1
Show InChI InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25?,26+,28+/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity on agonist (U50,488) stimulated [35S]GTP-gamma-S, binding in cloned opioid receptor kappa 1


J Med Chem 44: 2687-90 (2001)


BindingDB Entry DOI: 10.7270/Q25T3M58
More data for this
Ligand-Target Pair
PPYR1


(RAT)
BDBM85378
PNG
(PP, guinea pig)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7+]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#16]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#16]-[#16]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6][Se])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C183H281N51O56S3Se/c1-18-89(8)140(170(281)223-123(83-134(187)244)165(276)228-142(96(15)236)172(283)222-120(78-88(6)7)163(274)227-141(95(14)235)171(282)215-115(31-22-68-200-182(195)196)174(285)231-70-24-33-128(231)166(277)211-108(30-21-67-199-181(193)194)151(262)216-117(144(188)255)79-98-37-45-102(238)46-38-98)226-164(275)122(81-100-41-49-104(240)50-42-100)219-152(263)107(29-20-66-198-180(191)192)207-150(261)106(28-19-65-197-179(189)190)208-160(271)118(76-86(2)3)217-156(267)111(55-60-135(245)246)206-146(257)92(11)201-145(256)91(10)203-158(269)121(80-99-39-47-103(239)48-40-99)218-155(266)109(53-58-132(185)242)205-147(258)93(12)202-149(260)113(63-74-291-17)210-153(264)110(54-59-133(186)243)209-154(265)112(56-61-136(247)248)212-168(279)130-35-26-72-233(130)177(288)143(97(16)237)229-148(259)94(13)204-159(270)124(84-138(251)252)220-162(273)125(85-139(253)254)225-183(290)293-292-178(289)131-36-27-73-234(131)176(287)126(82-101-43-51-105(241)52-44-101)224-157(268)114(64-75-294)213-167(278)129-34-25-71-232(129)175(286)116(57-62-137(249)250)214-161(272)119(77-87(4)5)221-169(280)127-32-23-69-230(127)173(284)90(9)184/h37-52,86-97,106-131,140-143,235-241,294H,18-36,53-85,184H2,1-17H3,(H2,185,242)(H2,186,243)(H2,187,244)(H2,188,255)(H,201,256)(H,202,260)(H,203,269)(H,204,270)(H,205,258)(H,206,257)(H,207,261)(H,208,271)(H,209,265)(H,210,264)(H,211,277)(H,212,279)(H,213,278)(H,214,272)(H,215,282)(H,216,262)(H,217,267)(H,218,266)(H,219,263)(H,220,273)(H,221,280)(H,222,283)(H,223,281)(H,224,268)(H,225,290)(H,226,275)(H,227,274)(H,228,276)(H,229,259)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/p+2/t89?,90?,91-,92-,93-,94-,95+,96?,97?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-,143-/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




Regul Pept 29-37 (1998)


Article DOI: 10.1016/s0167-0115(98)00050-0
BindingDB Entry DOI: 10.7270/Q2DV1HDX
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00780n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M4 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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<0.00900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50112815
PNG
(CHEMBL2221212)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP(O)(O)=O |r|
Show InChI InChI=1/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/s2
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<0.00900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00980n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r|
Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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0.0100n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001775
PNG
((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...)
Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by PDSP Ki Database




Br J Pharmacol 115: 622-8 (1995)


Article DOI: 10.1111/j.1476-5381.1995.tb14977.x
BindingDB Entry DOI: 10.7270/Q2BR8QP0
More data for this
Ligand-Target Pair
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.0100 -62.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Topoisomerase IV


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM112658
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1
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0.0120 -62.3n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
PPYR1


(GUINEA PIG)
BDBM82297
PNG
(CAS_59763-91-6 | PP, BOVINE)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7+]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#16]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C186H289N53O54S2/c1-21-92(10)144(176(287)229-126(85-138(191)249)165(276)215-116(65-76-295-20)160(271)223-122(79-90(6)7)168(279)233-145(99(17)240)177(288)219-117(34-25-69-204-186(199)200)179(290)236-71-28-37-132(236)171(282)216-111(33-24-68-203-185(197)198)155(266)220-119(147(192)258)80-101-40-48-105(242)49-41-101)232-169(280)124(82-103-44-52-107(244)53-45-103)226-156(267)110(32-23-67-202-184(195)196)211-154(265)109(31-22-66-201-183(193)194)212-163(274)120(77-88(2)3)224-166(277)127(86-141(254)255)221-150(261)95(13)205-148(259)94(12)207-161(272)123(81-102-42-50-106(243)51-43-102)225-159(270)112(56-60-135(188)246)210-149(260)96(14)206-153(264)115(64-75-294-19)214-157(268)113(57-61-136(189)247)213-158(269)114(58-62-139(250)251)217-172(283)133-38-30-74-239(133)182(293)146(100(18)241)234-152(263)98(16)208-162(273)125(84-137(190)248)227-167(278)128(87-142(256)257)222-151(262)97(15)209-170(281)130-35-27-73-238(130)181(292)129(83-104-46-54-108(245)55-47-104)230-175(286)143(91(8)9)231-174(285)134-39-29-72-237(134)180(291)118(59-63-140(252)253)218-164(275)121(78-89(4)5)228-173(284)131-36-26-70-235(131)178(289)93(11)187/h40-55,88-100,109-134,143-146,240-245H,21-39,56-87,187H2,1-20H3,(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,258)(H,205,259)(H,206,264)(H,207,272)(H,208,273)(H,209,281)(H,210,260)(H,211,265)(H,212,274)(H,213,269)(H,214,268)(H,215,276)(H,216,282)(H,217,283)(H,218,275)(H,219,288)(H,220,266)(H,221,261)(H,222,262)(H,223,271)(H,224,277)(H,225,270)(H,226,267)(H,227,278)(H,228,284)(H,229,287)(H,230,286)(H,231,285)(H,232,280)(H,233,279)(H,234,263)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)(H4,199,200,204)/p+2/t92?,93?,94-,95-,96-,97?,98-,99+,100?,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,143-,144-,145-,146-/m0/s1
Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0130n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




Regul Pept 29-37 (1998)


Article DOI: 10.1016/s0167-0115(98)00050-0
BindingDB Entry DOI: 10.7270/Q2DV1HDX
More data for this
Ligand-Target Pair
HIV-1 protease M2


(Human immunodeficiency virus)
BDBM112654
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.0130 -62.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.0130 -62.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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