Compile Data Set for Download or QSAR

Found 227 hits with Last Name = 'wang' and Initial = 'jx'   

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
Urease subunit beta (Helicobacter pylori (strain ATCC 700392 / 26695) (...)	BDBM50491169 (CHEMBL2377164) Show SMILES Oc1ccc(cc1)C1=COc2c(O)c(O)ccc2C1 |t:8| Show InChI InChI=1S/C15H12O4/c16-12-4-1-9(2-5-12)11-7-10-3-6-13(17)14(18)15(10)19-8-11/h1-6,8,16-18H,7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	641	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jishou University Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori ATCC 43504 urease using urea as substrate by Lineweaver-Burk/Dixon plot analysis				Eur J Med Chem 63: 685-95 (2013) Article DOI: 10.1016/j.ejmech.2013.03.016 BindingDB Entry DOI: 10.7270/Q2D79FB1
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50233808 (CHEMBL4086701 | US11021454, Compound 6e) Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)\C=C\c1ccc(O)c2oc(cc12)-c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C26H21NO8/c28-17-6-1-14(2-7-17)11-19(26(33)34)27-24(32)10-5-15-3-9-21(30)25-18(15)13-23(35-25)16-4-8-20(29)22(31)12-16/h1-10,12-13,19,28-31H,11H2,(H,27,32)(H,33,34)/b10-5+/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Mixed-type competitive inhibition of Xanthine oxidase (unknown origin) assessed as enzyme-inhibitor complex preincubated for 3 mins followed by xanth...				Eur J Med Chem 124: 637-648 (2016) Article DOI: 10.1016/j.ejmech.2016.08.019 BindingDB Entry DOI: 10.7270/Q2SJ1NVQ
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM50468297 (CHEMBL4282897) Show SMILES CNC(=O)\C=C\c1ccc(O)c2oc(cc12)-c1ccc(O)c(O)c1 Show InChI InChI=1S/C18H15NO5/c1-19-17(23)7-4-10-2-6-14(21)18-12(10)9-16(24-18)11-3-5-13(20)15(22)8-11/h2-9,20-22H,1H3,(H,19,23)/b7-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Competitive inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition by Lineweaver-Bu...				Eur J Med Chem 151: 849-860 (2018) Article DOI: 10.1016/j.ejmech.2018.01.096 BindingDB Entry DOI: 10.7270/Q2VT1VT4
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM50468297 (CHEMBL4282897) Show SMILES CNC(=O)\C=C\c1ccc(O)c2oc(cc12)-c1ccc(O)c(O)c1 Show InChI InChI=1S/C18H15NO5/c1-19-17(23)7-4-10-2-6-14(21)18-12(10)9-16(24-18)11-3-5-13(20)15(22)8-11/h2-9,20-22H,1H3,(H,19,23)/b7-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.31E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Uncompetitive inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition by Lineweaver-...				Eur J Med Chem 151: 849-860 (2018) Article DOI: 10.1016/j.ejmech.2018.01.096 BindingDB Entry DOI: 10.7270/Q2VT1VT4
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((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	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0610	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Rattus norvegicus (rat))	BDBM50001450 ((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r| Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]-BH-SP as radioligand				Bioorg Med Chem Lett 3: 447-450 (1993) Article DOI: 10.1016/S0960-894X(01)80229-8 BindingDB Entry DOI: 10.7270/Q2R2119Z
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((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	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067593 (CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.880	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Rattus norvegicus (rat))	BDBM50449782 (CHEMBL2370874) Show SMILES CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)/t32-,36+,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]-BH-SP as radioligand				Bioorg Med Chem Lett 3: 447-450 (1993) Article DOI: 10.1016/S0960-894X(01)80229-8 BindingDB Entry DOI: 10.7270/Q2R2119Z
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((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	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067658 (CHEMBL3400155) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C |r| Show InChI InChI=1S/C37H50N4O7S/c1-27(2)23-41(49(45,46)32-16-14-31(47-5)15-17-32)24-34(42)33(22-30-12-7-6-8-13-30)38-35(43)25-40(37-28(3)10-9-11-29(37)4)26-36(44)39-18-20-48-21-19-39/h6-17,27,33-34,42H,18-26H2,1-5H3,(H,38,43)/t33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50449783 (CHEMBL2370873) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(N)=O Show InChI InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]-BH-SP as radioligand				Bioorg Med Chem Lett 3: 447-450 (1993) Article DOI: 10.1016/S0960-894X(01)80229-8 BindingDB Entry DOI: 10.7270/Q2R2119Z
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50001447 (CHEMBL217406 | His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(N)=O Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]-BH-SP as radioligand				Bioorg Med Chem Lett 3: 447-450 (1993) Article DOI: 10.1016/S0960-894X(01)80229-8 BindingDB Entry DOI: 10.7270/Q2R2119Z
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510472 (CHEMBL4550588) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(C)ncnc12 |r| Show InChI InChI=1S/C29H36N6O5S/c1-20(2)15-35(41(38,39)24-12-10-23(40-4)11-13-24)16-26(36)25(14-22-8-6-5-7-9-22)33-27(37)17-34-19-32-28-21(3)30-18-31-29(28)34/h5-13,18-20,25-26,36H,14-17H2,1-4H3,(H,33,37)/t25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510461 (CHEMBL4590327) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(Cl)ncnc12 |r| Show InChI InChI=1S/C28H33ClN6O5S/c1-19(2)14-35(41(38,39)22-11-9-21(40-3)10-12-22)15-24(36)23(13-20-7-5-4-6-8-20)33-25(37)16-34-18-32-26-27(29)30-17-31-28(26)34/h4-12,17-19,23-24,36H,13-16H2,1-3H3,(H,33,37)/t23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541389 (CHEMBL4648367) Show SMILES O[C@H](CN(C1CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C25H30F3N3O5S/c26-25(27,28)19-6-10-21(11-7-19)37(34,35)31(20-8-9-20)17-23(32)22(16-18-4-2-1-3-5-18)29-24(33)30-12-14-36-15-13-30/h1-7,10-11,20,22-23,32H,8-9,12-17H2,(H,29,33)/t22-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541372 (CHEMBL4644061) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1)C1CC1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-35-23-9-11-24(12-10-23)38(33,34)30(22-7-8-22)20-26(31)25(19-21-5-3-2-4-6-21)28-27(32)37-18-15-29-13-16-36-17-14-29/h2-6,9-12,22,25-26,31H,7-8,13-20H2,1H3,(H,28,32)/t25-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541375 (CHEMBL4641584) Show SMILES Nc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1)C1CC1 |r| Show InChI InChI=1S/C26H36N4O6S/c27-21-6-10-23(11-7-21)37(33,34)30(22-8-9-22)19-25(31)24(18-20-4-2-1-3-5-20)28-26(32)36-17-14-29-12-15-35-16-13-29/h1-7,10-11,22,24-25,31H,8-9,12-19,27H2,(H,28,32)/t24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067616 (CHEMBL3400718) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C36H49N5O6S/c1-26(2)22-41(48(45,46)31-15-13-30(37)14-16-31)23-33(42)32(21-29-11-6-5-7-12-29)38-34(43)24-40(36-27(3)9-8-10-28(36)4)25-35(44)39-17-19-47-20-18-39/h5-16,26,32-33,42H,17-25,37H2,1-4H3,(H,38,43)/t32-,33+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510462 (CHEMBL4574760) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(O)ncnc12 |r| Show InChI InChI=1S/C28H34N6O6S/c1-19(2)14-34(41(38,39)22-11-9-21(40-3)10-12-22)15-24(35)23(13-20-7-5-4-6-8-20)32-25(36)16-33-18-31-26-27(33)29-17-30-28(26)37/h4-12,17-19,23-24,35H,13-16H2,1-3H3,(H,32,36)(H,29,30,37)/t23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067650 (CHEMBL3400712) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |r| Show InChI InChI=1S/C36H47N5O8S/c1-26(2)22-40(50(47,48)31-15-13-30(14-16-31)41(45)46)23-33(42)32(21-29-11-6-5-7-12-29)37-34(43)24-39(36-27(3)9-8-10-28(36)4)25-35(44)38-17-19-49-20-18-38/h5-16,26,32-33,42H,17-25H2,1-4H3,(H,37,43)/t32-,33+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067598 (CHEMBL3400724) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C37H50N4O7S/c1-27(2)22-41(49(46,47)32-15-13-31(26-42)14-16-32)23-34(43)33(21-30-11-6-5-7-12-30)38-35(44)24-40(37-28(3)9-8-10-29(37)4)25-36(45)39-17-19-48-20-18-39/h5-16,27,33-34,42-43H,17-26H2,1-4H3,(H,38,44)/t33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50281562 (Asp-Val-Pro-Lys-Ser-Asp-Gln-Phe-Val-Gly-Leu-Met-NH...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(N)=O Show InChI InChI=1S/C59H94N14O19S/c1-30(2)24-38(53(86)65-35(49(62)82)20-23-93-7)64-43(75)28-63-58(91)47(31(3)4)71-55(88)39(25-33-14-9-8-10-15-33)68-52(85)37(18-19-44(76)77)66-54(87)40(27-46(80)81)69-56(89)41(29-74)70-51(84)36(16-11-12-21-60)67-57(90)42-17-13-22-73(42)59(92)48(32(5)6)72-50(83)34(61)26-45(78)79/h8-10,14-15,30-32,34-42,47-48,74H,11-13,16-29,60-61H2,1-7H3,(H2,62,82)(H,63,91)(H,64,75)(H,65,86)(H,66,87)(H,67,90)(H,68,85)(H,69,89)(H,70,84)(H,71,88)(H,72,83)(H,76,77)(H,78,79)(H,80,81)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]-BH-SP as radioligand				Bioorg Med Chem Lett 3: 447-450 (1993) Article DOI: 10.1016/S0960-894X(01)80229-8 BindingDB Entry DOI: 10.7270/Q2R2119Z
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510466 (CHEMBL4545918) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(O)nc(N)nc12 |r| Show InChI InChI=1S/C28H35N7O6S/c1-18(2)14-35(42(39,40)21-11-9-20(41-3)10-12-21)15-23(36)22(13-19-7-5-4-6-8-19)31-24(37)16-34-17-30-25-26(34)32-28(29)33-27(25)38/h4-12,17-18,22-23,36H,13-16H2,1-3H3,(H,31,37)(H3,29,32,33,38)/t22-,23+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541374 (CHEMBL4637416) Show SMILES O[C@H](CN(C1CC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1 |r| Show InChI InChI=1S/C26H34N4O8S/c31-25(19-29(21-6-7-21)39(35,36)23-10-8-22(9-11-23)30(33)34)24(18-20-4-2-1-3-5-20)27-26(32)38-17-14-28-12-15-37-16-13-28/h1-5,8-11,21,24-25,31H,6-7,12-19H2,(H,27,32)/t24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541373 (CHEMBL4642712) Show SMILES O[C@H](CN(C1CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1 |r| Show InChI InChI=1S/C27H34F3N3O6S/c28-27(29,30)21-6-10-23(11-7-21)40(36,37)33(22-8-9-22)19-25(34)24(18-20-4-2-1-3-5-20)31-26(35)39-17-14-32-12-15-38-16-13-32/h1-7,10-11,22,24-25,34H,8-9,12-19H2,(H,31,35)/t24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518684 (CHEMBL4448278) Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@]1(C)CC[C@H](O)C2(C)C |r,t:9| Show InChI InChI=1S/C50H75N3O5S/c1-32(2)30-53(59(57,58)37-17-15-36(51)16-18-37)31-40(54)39(29-35-13-11-10-12-14-35)52-45(56)50-26-21-33(3)34(4)44(50)38-19-20-42-47(7)24-23-43(55)46(5,6)41(47)22-25-49(42,9)48(38,8)27-28-50/h10-19,32-34,39-44,54-55H,20-31,51H2,1-9H3,(H,52,56)/t33-,34+,39+,40-,41+,42-,43+,44+,47+,48-,49-,50+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067617 (CHEMBL3400717) Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C |r| Show InChI InChI=1S/C33H45N5O6S/c1-24(2)20-38(45(42,43)29-17-11-26(34)12-18-29)21-31(39)30(19-25-9-7-6-8-10-25)35-32(40)22-37(23-33(41)36(3)4)27-13-15-28(44-5)16-14-27/h6-18,24,30-31,39H,19-23,34H2,1-5H3,(H,35,40)/t30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510453 (CHEMBL4522803) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1c(C)nc2cncnc12 |r| Show InChI InChI=1S/C29H36N6O5S/c1-20(2)16-34(41(38,39)24-12-10-23(40-4)11-13-24)17-27(36)25(14-22-8-6-5-7-9-22)33-28(37)18-35-21(3)32-26-15-30-19-31-29(26)35/h5-13,15,19-20,25,27,36H,14,16-18H2,1-4H3,(H,33,37)/t25-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518700 (CHEMBL4444407) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |r,t:15| Show InChI InChI=1S/C50H73N3O7S/c1-33(2)31-52(61(59,60)36-17-15-35(16-18-36)53(57)58)32-40(54)39(29-34-13-11-10-12-14-34)51-44(56)50-27-25-45(3,4)30-38(50)37-19-20-42-47(7)23-22-43(55)46(5,6)41(47)21-24-49(42,9)48(37,8)26-28-50/h10-19,33,38-43,54-55H,20-32H2,1-9H3,(H,51,56)/t38-,39-,40+,41-,42+,43-,47-,48+,49+,50-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518687 (CHEMBL4530869) Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO |r,t:9| Show InChI InChI=1S/C51H76N2O8S/c1-32(2)29-53(62(59,60)37-17-15-36(61-9)16-18-37)30-41(56)39(27-35-13-11-10-12-14-35)52-46(58)51-24-21-33(3)34(4)44(51)38-19-20-43-47(5)28-40(55)45(57)48(6,31-54)42(47)22-23-50(43,8)49(38,7)25-26-51/h10-19,32-34,39-45,54-57H,20-31H2,1-9H3,(H,52,58)/t33-,34+,39+,40-,41-,42-,43-,44+,45+,47+,48+,49-,50-,51+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067603 (CHEMBL3400721) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1cccc(O)c1C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C34H46N4O7S/c1-24(2)19-38(46(44,45)28-16-14-27(23-39)15-17-28)20-32(41)29(18-26-10-7-6-8-11-26)35-33(42)21-37(22-34(43)36(4)5)30-12-9-13-31(40)25(30)3/h6-17,24,29,32,39-41H,18-23H2,1-5H3,(H,35,42)/t29-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518686 (CHEMBL4444031) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r,t:15| Show InChI InChI=1S/C50H75N3O5S/c1-33(2)31-53(59(57,58)36-17-15-35(51)16-18-36)32-40(54)39(29-34-13-11-10-12-14-34)52-44(56)50-27-25-45(3,4)30-38(50)37-19-20-42-47(7)23-22-43(55)46(5,6)41(47)21-24-49(42,9)48(37,8)26-28-50/h10-19,33,38-43,54-55H,20-32,51H2,1-9H3,(H,52,56)/t38-,39-,40+,41-,42+,43-,47-,48+,49+,50-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541396 (CHEMBL4643837) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NCCN1CCOCC1)C1CC1 |r| Show InChI InChI=1S/C26H37N3O5S/c1-33-23-9-11-24(12-10-23)35(31,32)29(22-7-8-22)20-26(30)25(19-21-5-3-2-4-6-21)27-13-14-28-15-17-34-18-16-28/h2-6,9-12,22,25-27,30H,7-8,13-20H2,1H3/t25-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518701 (CHEMBL4443902) Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(cc3)[N+]([O-])=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO |r,t:9| Show InChI InChI=1S/C50H73N3O9S/c1-31(2)28-52(63(61,62)36-16-14-35(15-17-36)53(59)60)29-40(56)38(26-34-12-10-9-11-13-34)51-45(58)50-23-20-32(3)33(4)43(50)37-18-19-42-46(5)27-39(55)44(57)47(6,30-54)41(46)21-22-49(42,8)48(37,7)24-25-50/h9-18,31-33,38-44,54-57H,19-30H2,1-8H3,(H,51,58)/t32-,33+,38+,39-,40-,41-,42-,43+,44+,46+,47+,48-,49-,50+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510452 (CHEMBL4527349) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(OC)ncnc12 |r| Show InChI InChI=1S/C29H36N6O6S/c1-20(2)15-35(42(38,39)23-12-10-22(40-3)11-13-23)16-25(36)24(14-21-8-6-5-7-9-21)33-26(37)17-34-19-32-27-28(34)30-18-31-29(27)41-4/h5-13,18-20,24-25,36H,14-17H2,1-4H3,(H,33,37)/t24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541392 (CHEMBL4639173) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NCC(=O)N1CCOCC1)C1CC1 |r| Show InChI InChI=1S/C26H35N3O6S/c1-34-22-9-11-23(12-10-22)36(32,33)29(21-7-8-21)19-25(30)24(17-20-5-3-2-4-6-20)27-18-26(31)28-13-15-35-16-14-28/h2-6,9-12,21,24-25,27,30H,7-8,13-19H2,1H3/t24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067657 (CHEMBL3400707) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C |r| Show InChI InChI=1S/C35H48N4O6S/c1-25(2)21-39(46(43,44)30-18-16-29(45-7)17-19-30)22-32(40)31(20-28-14-9-8-10-15-28)36-33(41)23-38(24-34(42)37(5)6)35-26(3)12-11-13-27(35)4/h8-19,25,31-32,40H,20-24H2,1-7H3,(H,36,41)/t31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510449 (CHEMBL4588514) Show SMILES COc1nc(N)nc2n(CC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)cnc12 |r| Show InChI InChI=1S/C28H36N8O5S/c1-18(2)14-36(42(39,40)21-11-9-20(29)10-12-21)15-23(37)22(13-19-7-5-4-6-8-19)32-24(38)16-35-17-31-25-26(35)33-28(30)34-27(25)41-3/h4-12,17-18,22-23,37H,13-16,29H2,1-3H3,(H,32,38)(H2,30,33,34)/t22-,23+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541376 (CHEMBL4634015) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@H](C)C1)C1CC1 |r| Show InChI InChI=1S/C27H37N3O6S/c1-20-17-29(14-15-36-20)19-27(32)28-25(16-21-6-4-3-5-7-21)26(31)18-30(22-8-9-22)37(33,34)24-12-10-23(35-2)11-13-24/h3-7,10-13,20,22,25-26,31H,8-9,14-19H2,1-2H3,(H,28,32)/t20-,25+,26-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067651 (CHEMBL3400711) Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)CC(=O)N(C)C |r| Show InChI InChI=1S/C33H43N5O8S/c1-24(2)20-37(47(44,45)29-17-13-27(14-18-29)38(42)43)21-31(39)30(19-25-9-7-6-8-10-25)34-32(40)22-36(23-33(41)35(3)4)26-11-15-28(46-5)16-12-26/h6-18,24,30-31,39H,19-23H2,1-5H3,(H,34,40)/t30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518690 (CHEMBL4561381) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C(C)=C |r| Show InChI InChI=1S/C51H76N2O6S/c1-33(2)31-53(60(57,58)37-18-16-36(59-10)17-19-37)32-41(54)40(30-35-14-12-11-13-15-35)52-46(56)51-27-22-38(34(3)4)45(51)39-20-21-43-48(7)25-24-44(55)47(5,6)42(48)23-26-50(43,9)49(39,8)28-29-51/h11-19,33,38-45,54-55H,3,20-32H2,1-2,4-10H3,(H,52,56)/t38-,39+,40-,41+,42-,43+,44-,45+,48-,49+,50+,51-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067660 (CHEMBL3400706) Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)CC(=O)N(C)C |r| Show InChI InChI=1S/C34H46N4O7S/c1-25(2)21-38(46(42,43)30-18-16-29(45-6)17-19-30)22-32(39)31(20-26-10-8-7-9-11-26)35-33(40)23-37(24-34(41)36(3)4)27-12-14-28(44-5)15-13-27/h7-19,25,31-32,39H,20-24H2,1-6H3,(H,35,40)/t31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518688 (CHEMBL4447543) Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(cc3)[N+]([O-])=O)[C@@]1(C)CCC(=O)C2(C)C |r,t:9| Show InChI InChI=1S/C50H71N3O7S/c1-32(2)30-52(61(59,60)37-17-15-36(16-18-37)53(57)58)31-40(54)39(29-35-13-11-10-12-14-35)51-45(56)50-26-21-33(3)34(4)44(50)38-19-20-42-47(7)24-23-43(55)46(5,6)41(47)22-25-49(42,9)48(38,8)27-28-50/h10-19,32-34,39-42,44,54H,20-31H2,1-9H3,(H,51,56)/t33-,34+,39+,40-,41+,42-,44+,47+,48-,49-,50+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50518685 (CHEMBL4452115) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,t:15| Show InChI InChI=1S/C51H76N2O6S/c1-34(2)32-53(60(57,58)37-18-16-36(59-10)17-19-37)33-41(54)40(30-35-14-12-11-13-15-35)52-45(56)51-28-26-46(3,4)31-39(51)38-20-21-43-48(7)24-23-44(55)47(5,6)42(48)22-25-50(43,9)49(38,8)27-29-51/h11-20,34,39-44,54-55H,21-33H2,1-10H3,(H,52,56)/t39-,40-,41+,42-,43+,44-,48-,49+,50+,51-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...				Bioorg Med Chem Lett 29: 357-361 (2019) Article DOI: 10.1016/j.bmcl.2018.12.040 BindingDB Entry DOI: 10.7270/Q2GX4FZQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50510474 (CHEMBL4525077) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cncnc12 |r| Show InChI InChI=1S/C28H34N6O5S/c1-20(2)15-34(40(37,38)23-11-9-22(39-3)10-12-23)16-26(35)24(13-21-7-5-4-6-8-21)32-27(36)17-33-19-31-25-14-29-18-30-28(25)33/h4-12,14,18-20,24,26,35H,13,15-17H2,1-3H3,(H,32,36)/t24-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Science and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...				Bioorg Med Chem Lett 29: 1541-1545 (2019) Article DOI: 10.1016/j.bmcl.2019.03.049 BindingDB Entry DOI: 10.7270/Q20P13BM
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50541388 (CHEMBL4635436) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C1CC1 |r| Show InChI InChI=1S/C25H33N3O6S/c1-33-21-9-11-22(12-10-21)35(31,32)28(20-7-8-20)18-24(29)23(17-19-5-3-2-4-6-19)26-25(30)27-13-15-34-16-14-27/h2-6,9-12,20,23-24,29H,7-8,13-18H2,1H3,(H,26,30)/t23-,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Jinzhou Medical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127019 BindingDB Entry DOI: 10.7270/Q2M61PS7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067664 (CHEMBL3400705) Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)CC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C36H48N4O8S/c1-27(2)23-40(49(44,45)32-16-14-31(47-4)15-17-32)24-34(41)33(22-28-8-6-5-7-9-28)37-35(42)25-39(29-10-12-30(46-3)13-11-29)26-36(43)38-18-20-48-21-19-38/h5-17,27,33-34,41H,18-26H2,1-4H3,(H,37,42)/t33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067596 (CHEMBL3400725) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C35H48N4O6S/c1-25(2)20-39(46(44,45)30-17-15-29(24-40)16-18-30)21-32(41)31(19-28-13-8-7-9-14-28)36-33(42)22-38(23-34(43)37(5)6)35-26(3)11-10-12-27(35)4/h7-18,25,31-32,40-41H,19-24H2,1-6H3,(H,36,42)/t31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067648 (CHEMBL3400713) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |r| Show InChI InChI=1S/C34H45N5O7S/c1-24(2)20-38(47(45,46)29-17-15-28(16-18-29)39(43)44)21-31(40)30(19-27-13-8-7-9-14-27)35-32(41)22-37(23-33(42)36(5)6)34-25(3)11-10-12-26(34)4/h7-18,24,30-31,40H,19-23H2,1-6H3,(H,35,41)/t30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	25
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...				Bioorg Med Chem Lett 25: 1880-3 (2015) Article DOI: 10.1016/j.bmcl.2015.03.047 BindingDB Entry DOI: 10.7270/Q2FT8NQ7
					More data for this Ligand-Target Pair

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