Compile Data Set for Download or QSAR

Found 467 hits with Last Name = 'zheng' and Initial = 'yt'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484748 (CHEMBL1957077) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccncc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C30H38N4O6S/c1-21(2)18-34(41(37,38)27-9-7-25(31)8-10-27)19-29(35)28(33-30(36)40-26-13-16-39-20-26)17-22-3-5-23(6-4-22)24-11-14-32-15-12-24/h3-12,14-15,21,26,28-29,35H,13,16-20,31H2,1-2H3,(H,33,36)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484746 (CHEMBL1957076) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(cc1)-c1cccnc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C30H38N4O6S/c1-21(2)18-34(41(37,38)27-11-9-25(31)10-12-27)19-29(35)28(33-30(36)40-26-13-15-39-20-26)16-22-5-7-23(8-6-22)24-4-3-14-32-17-24/h3-12,14,17,21,26,28-29,35H,13,15-16,18-20,31H2,1-2H3,(H,33,36)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM577 ((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484737 (CHEMBL1957071) Show SMILES COC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)O[C@H]2CCOC2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1 |r| Show InChI InChI=1S/C34H42N2O9S/c1-23(2)20-36(46(40,41)30-14-12-28(42-3)13-15-30)21-32(37)31(35-34(39)45-29-16-17-44-22-29)18-24-8-10-25(11-9-24)26-6-5-7-27(19-26)33(38)43-4/h5-15,19,23,29,31-32,37H,16-18,20-22H2,1-4H3,(H,35,39)/t29-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484739 (CHEMBL1957073) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1cccnc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C31H39N3O7S/c1-22(2)19-34(42(37,38)28-12-10-26(39-3)11-13-28)20-30(35)29(33-31(36)41-27-14-16-40-21-27)17-23-6-8-24(9-7-23)25-5-4-15-32-18-25/h4-13,15,18,22,27,29-30,35H,14,16-17,19-21H2,1-3H3,(H,33,36)/t27-,29-,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484735 (CHEMBL1957068) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(OC)c(C)c1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C34H44N2O8S/c1-23(2)20-36(45(39,40)30-13-11-28(41-4)12-14-30)21-32(37)31(35-34(38)44-29-16-17-43-22-29)19-25-6-8-26(9-7-25)27-10-15-33(42-5)24(3)18-27/h6-15,18,23,29,31-32,37H,16-17,19-22H2,1-5H3,(H,35,38)/t29-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484749 (CHEMBL1957069) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(cc1)C(O)=O)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H40N2O9S/c1-22(2)19-35(45(40,41)29-14-12-27(42-3)13-15-29)20-31(36)30(34-33(39)44-28-16-17-43-21-28)18-23-4-6-24(7-5-23)25-8-10-26(11-9-25)32(37)38/h4-15,22,28,30-31,36H,16-21H2,1-3H3,(H,34,39)(H,37,38)/t28-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484740 (CHEMBL1957075) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C31H39N3O6S/c1-22(2)19-34(41(37,38)28-14-12-26(32)13-15-28)20-30(35)29(33-31(36)40-27-16-17-39-21-27)18-23-8-10-25(11-9-23)24-6-4-3-5-7-24/h3-15,22,27,29-30,35H,16-21,32H2,1-2H3,(H,33,36)/t27-,29-,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484745 (CHEMBL1955878) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccsc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C30H38N2O7S2/c1-21(2)17-32(41(35,36)27-10-8-25(37-3)9-11-27)18-29(33)28(31-30(34)39-26-12-14-38-19-26)16-22-4-6-23(7-5-22)24-13-15-40-20-24/h4-11,13,15,20-21,26,28-29,33H,12,14,16-19H2,1-3H3,(H,31,34)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484743 (CHEMBL1957074) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccncc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C31H39N3O7S/c1-22(2)19-34(42(37,38)28-10-8-26(39-3)9-11-28)20-30(35)29(33-31(36)41-27-14-17-40-21-27)18-23-4-6-24(7-5-23)25-12-15-32-16-13-25/h4-13,15-16,22,27,29-30,35H,14,17-21H2,1-3H3,(H,33,36)/t27-,29-,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484736 (CHEMBL1957070) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1cccc(O)c1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C32H40N2O8S/c1-22(2)19-34(43(38,39)29-13-11-27(40-3)12-14-29)20-31(36)30(33-32(37)42-28-15-16-41-21-28)17-23-7-9-24(10-8-23)25-5-4-6-26(35)18-25/h4-14,18,22,28,30-31,35-36H,15-17,19-21H2,1-3H3,(H,33,37)/t28-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484747 (CHEMBL1957067) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(OC(F)(F)F)cc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H39F3N2O8S/c1-22(2)19-38(47(41,42)29-14-12-26(43-3)13-15-29)20-31(39)30(37-32(40)45-28-16-17-44-21-28)18-23-4-6-24(7-5-23)25-8-10-27(11-9-25)46-33(34,35)36/h4-15,22,28,30-31,39H,16-21H2,1-3H3,(H,37,40)/t28-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484734 (CHEMBL1957063) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(F)cc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C32H39FN2O7S/c1-22(2)19-35(43(38,39)29-14-12-27(40-3)13-15-29)20-31(36)30(34-32(37)42-28-16-17-41-21-28)18-23-4-6-24(7-5-23)25-8-10-26(33)11-9-25/h4-15,22,28,30-31,36H,16-21H2,1-3H3,(H,34,37)/t28-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484742 (CHEMBL1957065) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(cc1)C(C)=O)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C34H42N2O8S/c1-23(2)20-36(45(40,41)31-15-13-29(42-4)14-16-31)21-33(38)32(35-34(39)44-30-17-18-43-22-30)19-25-5-7-27(8-6-25)28-11-9-26(10-12-28)24(3)37/h5-16,23,30,32-33,38H,17-22H2,1-4H3,(H,35,39)/t30-,32-,33+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484744 (CHEMBL1957064) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(Cl)cc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C32H39ClN2O7S/c1-22(2)19-35(43(38,39)29-14-12-27(40-3)13-15-29)20-31(36)30(34-32(37)42-28-16-17-41-21-28)18-23-4-6-24(7-5-23)25-8-10-26(33)11-9-25/h4-15,22,28,30-31,36H,16-21H2,1-3H3,(H,34,37)/t28-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484741 (CHEMBL1957066) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccc(SC)cc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H42N2O7S2/c1-23(2)20-35(44(38,39)30-15-11-27(40-3)12-16-30)21-32(36)31(34-33(37)42-28-17-18-41-22-28)19-24-5-7-25(8-6-24)26-9-13-29(43-4)14-10-26/h5-16,23,28,31-32,36H,17-22H2,1-4H3,(H,34,37)/t28-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50484738 (CHEMBL1957072) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(cc1)-c1cccc(c1)C#N)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H39N3O7S/c1-23(2)20-36(44(39,40)30-13-11-28(41-3)12-14-30)21-32(37)31(35-33(38)43-29-15-16-42-22-29)18-24-7-9-26(10-8-24)27-6-4-5-25(17-27)19-34/h4-14,17,23,29,31-32,37H,15-16,18,20-22H2,1-3H3,(H,35,38)/t29-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis				Bioorg Med Chem Lett 22: 1976-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.037 BindingDB Entry DOI: 10.7270/Q2V69ND3
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50485688 (CHEMBL2151836) Show SMILES Cc1ccc(cc1C)C(=O)Nc1cc(Cl)ccc1OCC(=O)Nc1ccc(cc1C)S(N)(=O)=O Show InChI InChI=1S/C24H24ClN3O5S/c1-14-4-5-17(10-15(14)2)24(30)28-21-12-18(25)6-9-22(21)33-13-23(29)27-20-8-7-19(11-16(20)3)34(26,31)32/h4-12H,13H2,1-3H3,(H,27,29)(H,28,30)(H2,26,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA				Eur J Med Chem 58: 504-12 (2012) Article DOI: 10.1016/j.ejmech.2012.03.032 BindingDB Entry DOI: 10.7270/Q2K07747
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50485689 (CHEMBL2151844) Show SMILES Cc1cc(ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(c1)C#N)S(N)(=O)=O Show InChI InChI=1S/C23H18Cl2N4O5S/c1-13-6-18(35(27,32)33)3-4-19(13)28-22(30)12-34-21-5-2-16(24)10-20(21)29-23(31)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,30)(H,29,31)(H2,27,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA				Eur J Med Chem 58: 504-12 (2012) Article DOI: 10.1016/j.ejmech.2012.03.032 BindingDB Entry DOI: 10.7270/Q2K07747
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464161 (CHEMBL4248009) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)C1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C26H37F2N5OS/c1-16(2)24-31-30-17(3)33(24)21-13-19-6-7-20(14-21)32(19)11-9-22(23-5-4-12-35-23)29-25(34)18-8-10-26(27,28)15-18/h4-5,12,16,18-22H,6-11,13-15H2,1-3H3,(H,29,34)/t18?,19-,20+,21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464149 (CHEMBL4242114) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50602353 (CHEMBL5171331) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(COC)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:9:7:3.2:20| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464159 (CHEMBL4242489) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(C)s1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H41N5OS/c1-17(2)26-30-29-19(4)32(26)23-15-21-10-11-22(16-23)31(21)14-13-24(25-12-9-18(3)34-25)28-27(33)20-7-5-6-8-20/h9,12,17,20-24H,5-8,10-11,13-16H2,1-4H3,(H,28,33)/t21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464166 (CHEMBL4248472) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C25H35F2N5OS/c1-15(2)23-30-29-16(3)32(23)20-11-18-6-7-19(12-20)31(18)9-8-21(22-5-4-10-34-22)28-24(33)17-13-25(26,27)14-17/h4-5,10,15,17-21H,6-9,11-14H2,1-3H3,(H,28,33)/t18-,19+,20-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464162 (CHEMBL4242913) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C1CC1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H37F2N5OS/c1-17-31-32-25(18-2-3-18)34(17)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16,18-19,21-24H,2-8,10-12,14-15H2,1H3,(H,30,35)/t21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50478026 (CHEMBL203420 | GW678248 | GW8248) Show SMILES Cc1cc(ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(c1)C#N)S(N)(=O)=O Show InChI InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA				Eur J Med Chem 58: 504-12 (2012) Article DOI: 10.1016/j.ejmech.2012.03.032 BindingDB Entry DOI: 10.7270/Q2K07747
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464142 (CHEMBL4248282) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-15-21-6-7-22(16-23)34(21)14-11-24(25-8-5-18(3)37-25)31-27(36)20-9-12-28(29,30)13-10-20/h5,8,17,20-24H,6-7,9-16H2,1-4H3,(H,31,36)/t21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464163 (CHEMBL4240475) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1CC)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:18:17:7.6.8:3.2,THB:9:7:17:3.2| Show InChI InChI=1S/C26H37F2N5OS/c1-3-24-31-30-17(2)33(24)22-14-20-4-5-21(15-22)32(20)12-8-23(19-9-13-35-16-19)29-25(34)18-6-10-26(27,28)11-7-18/h9,13,16,18,20-23H,3-8,10-12,14-15H2,1-2H3,(H,29,34)/t20-,21+,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464165 (CHEMBL4239790) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(nnc1C(F)(F)F)C1CC1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:22:21:7.6.8:3.2,THB:9:7:21:3.2| Show InChI InChI=1S/C27H34F5N5OS/c28-26(29)9-5-17(6-10-26)24(38)33-22(18-8-12-39-15-18)7-11-36-19-3-4-20(36)14-21(13-19)37-23(16-1-2-16)34-35-25(37)27(30,31)32/h8,12,15-17,19-22H,1-7,9-11,13-14H2,(H,33,38)/t19-,20+,21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464160 (CHEMBL4241721) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(=O)C1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C26H37N5O2S/c1-16(2)25-29-28-17(3)31(25)21-14-19-7-8-20(15-21)30(19)11-10-23(24-5-4-12-34-24)27-26(33)18-6-9-22(32)13-18/h4-5,12,16,18-21,23H,6-11,13-15H2,1-3H3,(H,27,33)/t18?,19-,20+,21-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464169 (CHEMBL4244672) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C1CC1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H37F2N5OS/c1-17-31-32-25(18-4-5-18)34(17)22-15-20-6-7-21(16-22)33(20)13-10-23(24-3-2-14-36-24)30-26(35)19-8-11-27(28,29)12-9-19/h2-3,14,18-23H,4-13,15-16H2,1H3,(H,30,35)/t20-,21+,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464168 (CHEMBL4237964) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)CC1)c1cccs1 |r,wU:21.24,1.0,wD:7.9,4.4,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2,(38.03,-39.6,;36.94,-40.69,;36.34,-42.03,;35.16,-42.73,;36.15,-41.38,;34.61,-41.38,;37.99,-41.38,;38.96,-42.2,;38.7,-40.66,;40.28,-41.41,;40.71,-39.94,;39.77,-38.72,;42.25,-39.88,;42.78,-41.32,;41.56,-42.27,;41.62,-43.81,;40.31,-44.63,;42.98,-44.54,;35.88,-39.86,;34.55,-39.09,;33.21,-39.86,;31.89,-39.09,;31.88,-37.55,;31.12,-36.22,;31.9,-34.88,;29.58,-36.2,;28.84,-34.85,;27.31,-34.83,;26.51,-36.15,;24.97,-36.12,;27.26,-37.49,;28.81,-37.52,;30.56,-39.85,;30.12,-41.34,;28.58,-41.39,;28.05,-39.93,;29.28,-38.99,)| Show InChI InChI=1S/C27H40FN5OS/c1-17(2)26-31-30-18(3)33(26)23-15-21-10-11-22(16-23)32(21)13-12-24(25-5-4-14-35-25)29-27(34)19-6-8-20(28)9-7-19/h4-5,14,17,19-24H,6-13,15-16H2,1-3H3,(H,29,34)/t19?,20?,21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464136 (CHEMBL4249798) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464140 (CHEMBL4238063) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464146 (CHEMBL4250366) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(nnc1C(F)(F)F)C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1 |r,TLB:22:21:7.6.8:3.2,THB:9:7:21:3.2| Show InChI InChI=1S/C28H38F5N5OS/c1-16(2)24-35-36-26(28(31,32)33)38(24)21-14-19-5-6-20(15-21)37(19)13-10-22(23-7-4-17(3)40-23)34-25(39)18-8-11-27(29,30)12-9-18/h4,7,16,18-22H,5-6,8-15H2,1-3H3,(H,34,39)/t19-,20+,21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50602350 (CHEMBL5180628) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCCC1)c1ccsc1Cl |r,TLB:9:7:3.2:18| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464164 (CHEMBL4240242) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(nnc1C(F)(F)F)C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1 |r,TLB:22:21:7.6.8:3.2,THB:9:7:21:3.2| Show InChI InChI=1S/C27H36F5N5OS/c1-16(2)23-34-35-25(27(30,31)32)37(23)20-14-18-5-6-19(15-20)36(18)12-9-21(22-4-3-13-39-22)33-24(38)17-7-10-26(28,29)11-8-17/h3-4,13,16-21H,5-12,14-15H2,1-2H3,(H,33,38)/t18-,19+,20-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464139 (CHEMBL4238007) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CN(C)C(=O)C1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C26H38N6O2S/c1-16(2)25-29-28-17(3)32(25)21-13-19-7-8-20(14-21)31(19)10-9-22(23-6-5-11-35-23)27-26(34)18-12-24(33)30(4)15-18/h5-6,11,16,18-22H,7-10,12-15H2,1-4H3,(H,27,34)/t18?,19-,20+,21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50602351 (CHEMBL5177519) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1Cl |r,TLB:9:7:3.2:18| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464170 (CHEMBL4241284) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C(C)(C)C(F)(F)F)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C25H36F3N5OS/c1-15(2)22-31-30-16(3)33(22)19-13-17-8-9-18(14-19)32(17)11-10-20(21-7-6-12-35-21)29-23(34)24(4,5)25(26,27)28/h6-7,12,15,17-20H,8-11,13-14H2,1-5H3,(H,29,34)/t17-,18+,19-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464156 (CHEMBL4249941) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(OC)s1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C28H41F2N5O2S/c1-17(2)26-33-32-18(3)35(26)22-15-20-5-6-21(16-22)34(20)14-11-23(24-7-8-25(37-4)38-24)31-27(36)19-9-12-28(29,30)13-10-19/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,31,36)/t20-,21+,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464148 (CHEMBL4237581) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cc(C)cs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-14-21-5-6-22(15-23)34(21)12-9-24(25-13-18(3)16-37-25)31-27(36)20-7-10-28(29,30)11-8-20/h13,16-17,20-24H,5-12,14-15H2,1-4H3,(H,31,36)/t21-,22+,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448308 (MI-23) Show SMILES Fc1cc(F)cc(CCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1 |r| Show InChI InChI=1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,19-,20+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University					Assay Description The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...				Science (2021) Article DOI: 10.1126/science.abf1611 BindingDB Entry DOI: 10.7270/Q24B34C1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448306 (MI-21) Show SMILES Fc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1 |r| Show InChI InChI=1S/C24H30FN3O4/c25-18-5-1-3-15(11-18)7-8-21(30)28-13-17-4-2-6-20(17)22(28)24(32)27-19(14-29)12-16-9-10-26-23(16)31/h1,3,5,11,14,16-17,19-20,22H,2,4,6-10,12-13H2,(H,26,31)(H,27,32)/t16-,17-,19-,20+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University					Assay Description The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...				Science (2021) Article DOI: 10.1126/science.abf1611 BindingDB Entry DOI: 10.7270/Q24B34C1
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50602343 (CHEMBL5205216) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(C)s1 |r,TLB:9:7:3.2:18| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50334986 (4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1...) Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:9.15.10:13.12| Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464147 (CHEMBL256907) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:9:7:2.3:18| Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464155 (CHEMBL4241066) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cscc1C |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-13-21-5-6-22(14-23)34(21)12-9-25(24-16-37-15-18(24)3)31-27(36)20-7-10-28(29,30)11-8-20/h15-17,20-23,25H,5-14H2,1-4H3,(H,31,36)/t21-,22+,23-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50602354 (CHEMBL5209067) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nc3CN(CCc13)C(=O)C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:9:7:3.2:24| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50464141 (CHEMBL4244935) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2| Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)22-15-20-6-7-21(16-22)33(20)13-10-23(24-5-4-14-36-24)30-26(35)19-8-11-27(28,29)12-9-19/h4-5,14,17,19-23H,6-13,15-16H2,1-3H3,(H,30,35)/t20-,21+,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...				J Med Chem 61: 9621-9636 (2018) Article DOI: 10.1021/acs.jmedchem.8b01077 BindingDB Entry DOI: 10.7270/Q2W95CVF
					More data for this Ligand-Target Pair

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