Compile Data Set for Download or QSAR

Found 125 hits Enz. Inhib. hit(s) with all data for entry = 1255   

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
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313972 (US10167299, Example 22) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,THB:8:9:16:12.13| 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 UniChem	US Patent	n/a	n/a	1.05	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314043 (US10167299, Example 157) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(F)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C23H32FN9OS/c1-14(2)23-29-28-15(3)33(23)18-10-16-4-5-17(11-18)31(16)9-8-19(20-6-7-21(24)35-20)27-22(34)12-32-26-13-25-30-32/h6-7,13-14,16-19H,4-5,8-12H2,1-3H3,(H,27,34)/t16?,17?,18?,19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.23	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314046 (US10167299, Example 160) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(CO)s1 |r,THB:8:9:16:12.13| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.34	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314056 (US10167299, Example 170) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(OC(C)=O)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C29H43N5O3S/c1-18(2)28-32-31-19(3)34(28)24-16-22-10-11-23(17-24)33(22)15-14-25(26-12-13-27(38-26)37-20(4)35)30-29(36)21-8-6-5-7-9-21/h12-13,18,21-25H,5-11,14-17H2,1-4H3,(H,30,36)/t22?,23?,24?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.38	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313989 (US10167299, Example 39) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(F)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C26H38FN5OS/c1-16(2)25-30-29-17(3)32(25)21-14-19-8-9-20(15-21)31(19)13-12-22(23-10-11-24(27)34-23)28-26(33)18-6-4-5-7-18/h10-11,16,18-22H,4-9,12-15H2,1-3H3,(H,28,33)/t19?,20?,21?,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.41	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314054 (US10167299, Example 168) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(Cl)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C23H31ClN6OS/c1-14(2)23-28-27-15(3)30(23)18-12-16-4-5-17(13-18)29(16)11-9-19(26-22(31)8-10-25)20-6-7-21(24)32-20/h6-7,14,16-19H,4-5,8-9,11-13H2,1-3H3,(H,26,31)/t16?,17?,18?,19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.54	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313993 (US10167299, Example 65) Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCCC1 |r,TLB:18:16:10:12.13| Show InChI InChI=1S/C29H45N5OS/c1-5-25-13-14-27(36-25)26(30-29(35)21-9-7-6-8-10-21)15-16-33-22-11-12-23(33)18-24(17-22)34-20(4)31-32-28(34)19(2)3/h13-14,19,21-24,26H,5-12,15-18H2,1-4H3,(H,30,35)/t22?,23?,24?,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.62	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314057 (US10167299, Example 171) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(s1)C(=O)N(C)C |r,THB:8:9:16:12.13| Show InChI InChI=1S/C30H46N6O2S/c1-19(2)28-33-32-20(3)36(28)24-17-22-11-12-23(18-24)35(22)16-15-25(31-29(37)21-9-7-6-8-10-21)26-13-14-27(39-26)30(38)34(4)5/h13-14,19,21-25H,6-12,15-18H2,1-5H3,(H,31,37)/t22?,23?,24?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.64	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314032 (US10167299, Example 146) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1cccs1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C27H42N6O3S2/c1-18(2)26-30-29-19(3)33(26)23-16-21-7-8-22(17-23)32(21)14-11-24(25-6-5-15-37-25)28-27(34)20-9-12-31(13-10-20)38(4,35)36/h5-6,15,18,20-24H,7-14,16-17H2,1-4H3,(H,28,34)/t21?,22?,23?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.75	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314019 (US10167299, Example 133) Show SMILES COC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(F)s1 |r,TLB:22:21:14.20.15:17.18,13:14:21:17.18| Show InChI InChI=1S/C25H34FN5O3S/c1-15-27-21-14-29(25(33)34-3)10-9-22(21)31(15)19-12-17-4-5-18(13-19)30(17)11-8-20(28-16(2)32)23-6-7-24(26)35-23/h6-7,17-20H,4-5,8-14H2,1-3H3,(H,28,32)/t17?,18?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.79	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314048 (US10167299, Example 162) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(Cl)s1 |r,THB:8:9:16:12.13| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.85	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313955 (Compound 3 | US10167299, Example 3) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1cccs1 |THB:8:9:16:12.13| 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)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.95	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313994 (US10167299, Example 66) Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCC1 |r,TLB:18:16:10:12.13| Show InChI InChI=1S/C28H43N5OS/c1-5-24-12-13-26(35-24)25(29-28(34)20-8-6-7-9-20)14-15-32-21-10-11-22(32)17-23(16-21)33-19(4)30-31-27(33)18(2)3/h12-13,18,20-23,25H,5-11,14-17H2,1-4H3,(H,29,34)/t21?,22?,23?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.02	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314036 (US10167299, Example 150) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(Cl)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C27H41ClN6O3S2/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35)/t20?,21?,22?,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.22	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313966 (US10167299, Example 16) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1 |r,THB:8:9:16:12.13| 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	US Patent	n/a	n/a	2.23	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313964 (US10167299, Example 14) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1 |r,THB:8:9:16:12.13| 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	US Patent	n/a	n/a	2.33	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314033 (US10167299, Example 147) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(C)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C28H44N6O3S2/c1-18(2)27-31-30-20(4)34(27)24-16-22-7-8-23(17-24)33(22)15-12-25(26-9-6-19(3)38-26)29-28(35)21-10-13-32(14-11-21)39(5,36)37/h6,9,18,21-25H,7-8,10-17H2,1-5H3,(H,29,35)/t22?,23?,24?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.48	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313967 (US10167299, Example 17) Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)c2cccs2)CC1 |r| Show InChI InChI=1S/C24H37N5OS/c1-17(2)23-27-26-18(3)29(23)20-10-13-28(14-11-20)15-12-21(22-9-6-16-31-22)25-24(30)19-7-4-5-8-19/h6,9,16-17,19-21H,4-5,7-8,10-15H2,1-3H3,(H,25,30)/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.55	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313963 (US10167299, Example 13) Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1 |r| Show InChI InChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33)/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314034 (US10167299, Example 148) Show SMILES COc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCN(CC1)S(C)(=O)=O |r,TLB:18:16:10:12.13| Show InChI InChI=1S/C28H44N6O4S2/c1-18(2)27-31-30-19(3)34(27)23-16-21-6-7-22(17-23)33(21)15-12-24(25-8-9-26(38-4)39-25)29-28(35)20-10-13-32(14-11-20)40(5,36)37/h8-9,18,20-24H,6-7,10-17H2,1-5H3,(H,29,35)/t21?,22?,23?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.42	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314037 (N-[(1S)-3-[exo-3-(3-isopropyl-5-methyl-4H-1,2,4-tr...) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(F)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C27H41FN6O3S2/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35)/t20?,21?,22?,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.45	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313968 (US10167299, Example 18) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1 |r,THB:8:9:16:12.13| 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 UniChem	US Patent	n/a	n/a	3.73	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313992 (US10167299, Example 64) Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCC(F)(F)CC1 |r,TLB:18:16:10:12.13| Show InChI InChI=1S/C29H43F2N5OS/c1-5-24-8-9-26(38-24)25(32-28(37)20-10-13-29(30,31)14-11-20)12-15-35-21-6-7-22(35)17-23(16-21)36-19(4)33-34-27(36)18(2)3/h8-9,18,20-23,25H,5-7,10-17H2,1-4H3,(H,32,37)/t21?,22?,23?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.63	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314005 (US10167299, Example 119) Show SMILES COC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1nccs1 |r,TLB:22:21:14.20.15:17.18,13:14:21:17.18| Show InChI InChI=1S/C24H34N6O3S/c1-15-26-21-14-28(24(32)33-3)9-7-22(21)30(15)19-12-17-4-5-18(13-19)29(17)10-6-20(27-16(2)31)23-25-8-11-34-23/h8,11,17-20H,4-7,9-10,12-14H2,1-3H3,(H,27,31)/t17?,18?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.77	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313976 (US10167299, Example 26) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccsc1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)23-14-21-8-9-22(15-23)30(21)12-10-24(20-11-13-33-16-20)27-26(32)19-6-4-5-7-19/h11,13,16-17,19,21-24H,4-10,12,14-15H2,1-3H3,(H,27,32)/t21?,22?,23?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.06	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313970 (US10167299, Example 20) Show SMILES CCC1CCC(CC1)C(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)c1ccsc1 |r,wU:11.11,TLB:22:20:14:16.17,(-7.11,8.92,;-5.78,8.15,;-5.78,6.61,;-4.44,5.84,;-4.44,4.3,;-5.78,3.53,;-7.11,4.3,;-7.11,5.84,;-5.78,1.99,;-7.11,1.22,;-4.44,1.22,;-4.44,-.32,;-3.11,-1.09,;-1.77,-.32,;-.44,-1.09,;.65,-2.18,;.65,-3.72,;1.1,-2.63,;1.1,-1.09,;2.44,-.33,;3.53,-1.42,;1.99,-1.42,;4.3,-.08,;3.82,1.38,;2.49,2.15,;5.07,2.29,;6.31,1.38,;5.84,-.08,;6.61,-1.42,;5.84,-2.75,;8.15,-1.42,;-5.78,-1.09,;-7.24,-.61,;-8.15,-1.86,;-7.24,-3.11,;-5.78,-2.63,)| Show InChI InChI=1S/C29H45N5OS/c1-5-21-6-8-22(9-7-21)29(35)30-27(23-13-15-36-18-23)12-14-33-24-10-11-25(33)17-26(16-24)34-20(4)31-32-28(34)19(2)3/h13,15,18-19,21-22,24-27H,5-12,14,16-17H2,1-4H3,(H,30,35)/t21?,22?,24?,25?,26?,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.14	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314055 (US10167299, Example 169) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(F)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C23H31FN6OS/c1-14(2)23-28-27-15(3)30(23)18-12-16-4-5-17(13-18)29(16)11-9-19(26-22(31)8-10-25)20-6-7-21(24)32-20/h6-7,14,16-19H,4-5,8-9,11-13H2,1-3H3,(H,26,31)/t16?,17?,18?,19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.32	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314052 (US10167299, Example 166) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(CO)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C24H34N6O2S/c1-15(2)24-28-27-16(3)30(24)19-12-17-4-5-18(13-19)29(17)11-9-21(26-23(32)8-10-25)22-7-6-20(14-31)33-22/h6-7,15,17-19,21,31H,4-5,8-9,11-14H2,1-3H3,(H,26,32)/t17?,18?,19?,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.54	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314017 (US10167299, Example 131) Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(C)=O)c1ccc(F)s1 |r,TLB:6:7:13.12.14:9.10,THB:15:13:7:9.10| Show InChI InChI=1S/C25H34FN5O2S/c1-15-27-22-14-29(17(3)33)10-9-23(22)31(15)20-12-18-4-5-19(13-20)30(18)11-8-21(28-16(2)32)24-6-7-25(26)34-24/h6-7,18-21H,4-5,8-14H2,1-3H3,(H,28,32)/t18?,19?,20?,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.57	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313958 (US10167299, Example 6) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C(C)CCC(C)(F)F)c1cccnc1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C28H42F2N6O/c1-18(2)26-34-33-20(4)36(26)24-15-22-8-9-23(16-24)35(22)14-11-25(21-7-6-13-31-17-21)32-27(37)19(3)10-12-28(5,29)30/h6-7,13,17-19,22-25H,8-12,14-16H2,1-5H3,(H,32,37)/t19?,22?,23?,24?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313979 (US10167299, Example 29 | US10167299, Example 73) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1 |r,THB:8:9:16:12.13| 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	US Patent	n/a	n/a	7.28	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM160935 (US10167299, Maraviroc | US9107954, maraviroc) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13| 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 Similars	US Patent	n/a	n/a	7.38	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314050 (US10167299, Example 164) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1cccs1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C23H32N6OS/c1-15(2)23-27-26-16(3)29(23)19-13-17-6-7-18(14-19)28(17)11-9-20(21-5-4-12-31-21)25-22(30)8-10-24/h4-5,12,15,17-20H,6-9,11,13-14H2,1-3H3,(H,25,30)/t17?,18?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.38	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314035 (US10167299, Example 149) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(s1)[N+]#[C-] |r,THB:8:9:16:12.13| Show InChI InChI=1S/C28H41N7O3S2/c1-18(2)27-32-31-19(3)35(27)23-16-21-6-7-22(17-23)34(21)15-12-24(25-8-9-26(29-4)39-25)30-28(36)20-10-13-33(14-11-20)40(5,37)38/h8-9,18,20-24H,6-7,10-17H2,1-3,5H3,(H,30,36)/t21?,22?,23?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.89	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314053 (US10167299, Example 167) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(s1)[N+]#[C-] |r,THB:8:9:16:12.13| Show InChI InChI=1S/C24H31N7OS/c1-15(2)24-29-28-16(3)31(24)19-13-17-5-6-18(14-19)30(17)12-10-20(27-22(32)9-11-25)21-7-8-23(26-4)33-21/h7-8,15,17-20H,5-6,9-10,12-14H2,1-3H3,(H,27,32)/t17?,18?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.98	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314038 (US10167299, Example 152) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1cccs1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C23H33N9OS/c1-15(2)23-28-27-16(3)32(23)19-11-17-6-7-18(12-19)30(17)9-8-20(21-5-4-10-34-21)26-22(33)13-31-25-14-24-29-31/h4-5,10,14-15,17-20H,6-9,11-13H2,1-3H3,(H,26,33)/t17?,18?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.98	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313999 (US10167299, Example 113) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C27H40ClN5OS/c1-17(2)26-31-30-18(3)33(26)22-15-20-9-10-21(16-22)32(20)14-13-23(24-11-12-25(28)35-24)29-27(34)19-7-5-4-6-8-19/h11-12,17,19-23H,4-10,13-16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.14	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314023 (US10167299, Example 137) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(C)=O)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C29H42F2N6O2S/c1-17(2)27-35-34-18(3)37(27)23-15-21-5-6-22(16-23)36(21)14-11-24(25-7-8-26(40-25)32-19(4)38)33-28(39)20-9-12-29(30,31)13-10-20/h7-8,17,20-24H,5-6,9-16H2,1-4H3,(H,32,38)(H,33,39)/t21?,22?,23?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.23	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314041 (US10167299, Example 155) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(s1)[N+]#[C-] |r,THB:8:9:16:12.13| Show InChI InChI=1S/C24H32N10OS/c1-15(2)24-30-29-16(3)34(24)19-11-17-5-6-18(12-19)32(17)10-9-20(21-7-8-23(25-4)36-21)28-22(35)13-33-27-14-26-31-33/h7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35)/t17?,18?,19?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.23	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313979 (US10167299, Example 29 | US10167299, Example 73) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1 |r,THB:8:9:16:12.13| 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	US Patent	n/a	n/a	8.23	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314021 (US10167299, Example 135) Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(F)s1 |r,TLB:23:22:15.21.16:18.19,14:15:22:18.19| Show InChI InChI=1S/C27H38FN5O2S/c1-16(2)27(35)31-11-10-24-23(15-31)29-17(3)33(24)21-13-19-5-6-20(14-21)32(19)12-9-22(30-18(4)34)25-7-8-26(28)36-25/h7-8,16,19-22H,5-6,9-15H2,1-4H3,(H,30,34)/t19?,20?,21?,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.28	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314051 (US10167299, Example 165) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(C)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C24H34N6OS/c1-15(2)24-28-27-17(4)30(24)20-13-18-6-7-19(14-20)29(18)12-10-21(26-23(31)9-11-25)22-8-5-16(3)32-22/h5,8,15,18-21H,6-7,9-10,12-14H2,1-4H3,(H,26,31)/t18?,19?,20?,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.29	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314060 (US10167299, PF-232798The) Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1 |r,TLB:23:22:16.15.21:18.19,14:15:22:18.19| Show InChI InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23?,24?,25?,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.29	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313991 (US10167299, Example 43) Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:23:22:15.21.16:18.19,14:15:22:18.19| Show InChI InChI=1S/C32H45F2N5O2S/c1-20(2)31(41)37-13-9-29-28(18-37)35-21(3)39(29)26-16-24-4-5-25(17-26)38(24)14-8-27(23-10-15-42-19-23)36-30(40)22-6-11-32(33,34)12-7-22/h10,15,19-20,22,24-27H,4-9,11-14,16-18H2,1-3H3,(H,36,40)/t24?,25?,26?,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.34	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313982 (US10167299, Example 32) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)c1ccccc1)c1ccc(C)s1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C28H37N5OS/c1-18(2)27-31-30-20(4)33(27)24-16-22-11-12-23(17-24)32(22)15-14-25(26-13-10-19(3)35-26)29-28(34)21-8-6-5-7-9-21/h5-10,13,18,22-25H,11-12,14-17H2,1-4H3,(H,29,34)/t22?,23?,24?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.35	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314047 (US10167299, Example 161) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(s1)[N+]#[C-] |r,THB:8:9:16:12.13| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.36	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314027 (US10167299, Example 141) Show SMILES CNC(=O)c1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCCC1 |r,TLB:20:18:12:14.15| Show InChI InChI=1S/C29H44N6O2S/c1-18(2)27-33-32-19(3)35(27)23-16-21-10-11-22(17-23)34(21)15-14-24(25-12-13-26(38-25)29(37)30-4)31-28(36)20-8-6-5-7-9-20/h12-13,18,20-24H,5-11,14-17H2,1-4H3,(H,30,37)(H,31,36)/t21?,22?,23?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.36	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314029 (US10167299, Example 143 | US10167299, Example 144) Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(s1)C#N |r,TLB:23:22:18.19:16.15.21,14:15:22:18.19| Show InChI InChI=1S/C28H38N6O2S/c1-17(2)28(36)32-11-10-26-25(16-32)30-18(3)34(26)22-13-20-5-6-21(14-22)33(20)12-9-24(31-19(4)35)27-8-7-23(15-29)37-27/h7-8,17,20-22,24H,5-6,9-14,16H2,1-4H3,(H,31,35)/t20?,21?,22?,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.53	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM314045 (US10167299, Example 159) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(C)s1 |r,THB:8:9:16:12.13| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.76	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313965 (US10167299, Example 15) Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccs2)CC1 |r| Show InChI InChI=1S/C25H39N5OS/c1-18(2)24-28-27-19(3)30(24)21-11-14-29(15-12-21)16-13-22(23-10-7-17-32-23)26-25(31)20-8-5-4-6-9-20/h7,10,17-18,20-22H,4-6,8-9,11-16H2,1-3H3,(H,26,31)/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.22	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair

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