Compile Data Set for Download or QSAR

Found 305 hits with Last Name = 'gleason' and Initial = 's'   

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
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27614 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	n/a	n/a	3	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27615 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...) Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	>25	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27614 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	3	n/a	4	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318447 (CHEMBL1096764 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C31H41N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3,5-6,9-13,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318446 (CHEMBL1096765 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C31H39F2N3O2/c1-21-7-6-8-22(2)28(21)30(38)36-19-25-17-35(18-26(25)20-36)16-13-27(23-9-4-3-5-10-23)34-29(37)24-11-14-31(32,33)15-12-24/h3-10,24-27H,11-20H2,1-2H3,(H,34,37)/t25-,26+,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27613 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	2	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50115528 ((Z)-(4-((4-bromophenyl)(ethoxyimino)methyl)-4'-met...) Show SMILES CCO\N=C(\C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(Br)cc1 Show InChI InChI=1S/C29H38BrN3O2/c1-5-35-31-27(23-9-11-25(30)12-10-23)24-13-17-33(18-14-24)29(4)15-19-32(20-16-29)28(34)26-21(2)7-6-8-22(26)3/h6-12,24H,5,13-20H2,1-4H3/b31-27+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318439 (CHEMBL1097815 | N-((S)-3-((3aR,6aS)-5-(4-fluoro-2,...) Show SMILES Cc1cc(F)cc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C30H38FN3O2/c1-20-14-26(31)15-21(2)28(20)30(36)34-18-24-16-33(17-25(24)19-34)13-12-27(22-8-4-3-5-9-22)32-29(35)23-10-6-7-11-23/h3-5,8-9,14-15,23-25,27H,6-7,10-13,16-19H2,1-2H3,(H,32,35)/t24-,25+,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318451 (CHEMBL1096445 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C30H39N3O2/c1-21-9-8-10-22(2)28(21)30(35)33-19-25-17-32(18-26(25)20-33)16-15-27(23-11-4-3-5-12-23)31-29(34)24-13-6-7-14-24/h3-5,8-12,24-27H,6-7,13-20H2,1-2H3,(H,31,34)/t25-,26+,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499493 (CHEMBL3739648) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-c1ccnn(C)c1=O |r,c:2| Show InChI InChI=1S/C25H23FN4O3/c1-15-4-5-17(19-10-11-27-30(3)25(19)33)12-22(15)28-24(32)21-14-29(2)23(31)13-20(21)16-6-8-18(26)9-7-16/h4-12,14,20H,13H2,1-3H3,(H,28,32)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310731 (4-butyl-3-(cyclohexylmethyl)-8-(1-(4,6-dimethylpyr...) Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318436 (CHEMBL1097169 | N-((S)-3-((3aR,6aS)-5-(2,4-dimethy...) Show SMILES Cc1ccnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C29H38N4O2/c1-20-12-14-30-21(2)27(20)29(35)33-18-24-16-32(17-25(24)19-33)15-13-26(22-8-4-3-5-9-22)31-28(34)23-10-6-7-11-23/h3-5,8-9,12,14,23-26H,6-7,10-11,13,15-19H2,1-2H3,(H,31,34)/t24-,25+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318448 (CHEMBL1096768 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C29H37N3O2/c1-20-8-6-9-21(2)27(20)29(34)32-18-24-16-31(17-25(24)19-32)15-14-26(22-10-4-3-5-11-22)30-28(33)23-12-7-13-23/h3-6,8-11,23-26H,7,12-19H2,1-2H3,(H,30,33)/t24-,25+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27611 (3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...) Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	4	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27612 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318445 (CHEMBL1096766 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C31H35N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3-15,26-28H,16-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499492 (CHEMBL3740684) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(c(F)cc1C)-c1ccnn(C)c1=O |r,c:2| Show InChI InChI=1S/C25H22F2N4O3/c1-14-10-21(27)19(17-8-9-28-31(3)25(17)34)11-22(14)29-24(33)20-13-30(2)23(32)12-18(20)15-4-6-16(26)7-5-15/h4-11,13,18H,12H2,1-3H3,(H,29,33)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt 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
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27613 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	18	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318427 (2-(3,3-difluorocyclobutyl)-N-((S)-3-((3aR,6aS)-5-(...) Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1 |r| Show InChI InChI=1S/C28H34F3N5O2/c1-17-26(18(2)33-16-32-17)27(38)36-14-21-12-35(13-22(21)15-36)7-6-24(20-4-3-5-23(29)9-20)34-25(37)8-19-10-28(30,31)11-19/h3-5,9,16,19,21-22,24H,6-8,10-15H2,1-2H3,(H,34,37)/t21-,22+,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318441 (CHEMBL1096102 | N-((S)-3-((3aR,6aS)-5-(2-chloro-6-...) Show SMILES Cc1cccc(Cl)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C29H36ClN3O2/c1-20-8-7-13-25(30)27(20)29(35)33-18-23-16-32(17-24(23)19-33)15-14-26(21-9-3-2-4-10-21)31-28(34)22-11-5-6-12-22/h2-4,7-10,13,22-24,26H,5-6,11-12,14-19H2,1H3,(H,31,34)/t23-,24+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499491 (CHEMBL3741668) Show SMILES COc1cc(C)c(C)c(NC(=O)C2=CNC(=O)C[C@H]2c2ccc(F)cc2)c1 |r,t:12| Show InChI InChI=1S/C21H21FN2O3/c1-12-8-16(27-3)9-19(13(12)2)24-21(26)18-11-23-20(25)10-17(18)14-4-6-15(22)7-5-14/h4-9,11,17H,10H2,1-3H3,(H,23,25)(H,24,26)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499501 (CHEMBL3741934) Show SMILES COc1cc(Br)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC |r,c:11| Show InChI InChI=1S/C20H18BrFN2O4/c1-27-18-10-15(21)16(11-19(18)28-2)23-20(26)24-8-7-14(25)9-17(24)12-3-5-13(22)6-4-12/h3-8,10-11,17H,9H2,1-2H3,(H,23,26)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499502 (CHEMBL3740237) Show SMILES COc1cc(Br)c(NC(=O)C2=CNC(=O)C[C@H]2c2cccc(F)c2)cc1OC |r,t:10| Show InChI InChI=1S/C20H18BrFN2O4/c1-27-17-8-15(21)16(9-18(17)28-2)24-20(26)14-10-23-19(25)7-13(14)11-4-3-5-12(22)6-11/h3-6,8-10,13H,7H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499504 (CHEMBL3741412) Show SMILES Cc1cc(Cl)c(OCCO)cc1NC(=O)N1C=CC(=O)C[C@H]1c1ccc(F)cc1 |r,c:17| Show InChI InChI=1S/C21H20ClFN2O4/c1-13-10-17(22)20(29-9-8-26)12-18(13)24-21(28)25-7-6-16(27)11-19(25)14-2-4-15(23)5-3-14/h2-7,10,12,19,26H,8-9,11H2,1H3,(H,24,28)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310730 (4-butyl-3-(cyclohexylmethyl)-8-(1-(2,6-dimethylben...) Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C Show InChI InChI=1S/C33H51N3O3/c1-5-6-15-28-33(39-31(38)36(28)24-27-13-8-7-9-14-27)18-22-35(23-19-33)32(4)16-20-34(21-17-32)30(37)29-25(2)11-10-12-26(29)3/h10-12,27-28H,5-9,13-24H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310747 ((5S)-5-butyl-9-(1-(2,4-dimethylnicotinoyl)-4-methy...) Show SMILES CCCC[C@H]1CN(CC2CCCCO2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C |r| Show InChI InChI=1S/C32H50N4O4/c1-5-6-9-26-22-35(23-27-10-7-8-21-39-27)30(38)40-32(26)14-19-36(20-15-32)31(4)12-17-34(18-13-31)29(37)28-24(2)11-16-33-25(28)3/h11,16,26-27H,5-10,12-15,17-23H2,1-4H3/t26-,27?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318449 (CHEMBL1096447 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES CC(C)C(=O)N[C@@H](CCN1C[C@H]2CN(C[C@H]2C1)C(=O)c1c(C)cccc1C)c1ccccc1 |r| Show InChI InChI=1S/C28H37N3O2/c1-19(2)27(32)29-25(22-11-6-5-7-12-22)13-14-30-15-23-17-31(18-24(23)16-30)28(33)26-20(3)9-8-10-21(26)4/h5-12,19,23-25H,13-18H2,1-4H3,(H,29,32)/t23-,24+,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27611 (3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...) Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	97	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310744 ((S)-5-butyl-9-(1-(4,6-dimethyl-2-oxo-2H-pyran-5-ca...) Show SMILES CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(=O)oc1C |r| Show InChI InChI=1S/C32H49N3O6/c1-5-6-7-26-22-34(21-25-8-18-39-19-9-25)30(38)41-32(26)12-16-35(17-13-32)31(4)10-14-33(15-11-31)29(37)28-23(2)20-27(36)40-24(28)3/h20,25-26H,5-19,21-22H2,1-4H3/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318428 (2-(4,4-difluorocyclohexyl)-N-((S)-3-((3aR,6aS)-5-(...) Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3cccc(F)c3)C[C@@H]2C1 |r| Show InChI InChI=1S/C30H38F3N5O2/c1-19-28(20(2)35-18-34-19)29(40)38-16-23-14-37(15-24(23)17-38)11-8-26(22-4-3-5-25(31)13-22)36-27(39)12-21-6-9-30(32,33)10-7-21/h3-5,13,18,21,23-24,26H,6-12,14-17H2,1-2H3,(H,36,39)/t23-,24+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318432 (CHEMBL1095827 | N-((S)-3-((3aR,6aS)-5-(6-cyano-2,4...) Show SMILES Cc1cc(nc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1)C#N |r| Show InChI InChI=1S/C30H37N5O2/c1-20-14-26(15-31)32-21(2)28(20)30(37)35-18-24-16-34(17-25(24)19-35)13-12-27(22-8-4-3-5-9-22)33-29(36)23-10-6-7-11-23/h3-5,8-9,14,23-25,27H,6-7,10-13,16-19H2,1-2H3,(H,33,36)/t24-,25+,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499508 (CHEMBL3740363) Show SMILES COc1cc(C)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC |r,c:11| Show InChI InChI=1S/C21H21FN2O4/c1-13-10-19(27-2)20(28-3)12-17(13)23-21(26)24-9-8-16(25)11-18(24)14-4-6-15(22)7-5-14/h4-10,12,18H,11H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318429 (2-cyclopentyl-N-((S)-3-((3aR,6aS)-5-(4,6-dimethylp...) Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)CC3CCCC3)c3cccc(F)c3)C[C@@H]2C1 |r| Show InChI InChI=1S/C29H38FN5O2/c1-19-28(20(2)32-18-31-19)29(37)35-16-23-14-34(15-24(23)17-35)11-10-26(22-8-5-9-25(30)13-22)33-27(36)12-21-6-3-4-7-21/h5,8-9,13,18,21,23-24,26H,3-4,6-7,10-12,14-17H2,1-2H3,(H,33,36)/t23-,24+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499492 (CHEMBL3740684) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(c(F)cc1C)-c1ccnn(C)c1=O |r,c:2| Show InChI InChI=1S/C25H22F2N4O3/c1-14-10-21(27)19(17-8-9-28-31(3)25(17)34)11-22(14)29-24(33)20-13-30(2)23(32)12-18(20)15-4-6-16(26)7-5-15/h4-11,13,18H,12H2,1-3H3,(H,29,33)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27615 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...) Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	>100	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					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	14	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318434 (CHEMBL1095517 | N-((S)-3-((3aR,6aS)-5-(4,6-dimethy...) Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C28H37N5O2/c1-19-26(20(2)30-18-29-19)28(35)33-16-23-14-32(15-24(23)17-33)13-12-25(21-8-4-3-5-9-21)31-27(34)22-10-6-7-11-22/h3-5,8-9,18,22-25H,6-7,10-17H2,1-2H3,(H,31,34)/t23-,24+,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318440 (CHEMBL1097515 | N-((S)-3-((3aR,6aS)-5-(2,6-dichlor...) Show SMILES Clc1cccc(Cl)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C28H33Cl2N3O2/c29-23-11-6-12-24(30)26(23)28(35)33-17-21-15-32(16-22(21)18-33)14-13-25(19-7-2-1-3-8-19)31-27(34)20-9-4-5-10-20/h1-3,6-8,11-12,20-22,25H,4-5,9-10,13-18H2,(H,31,34)/t21-,22+,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482300 (CHEMBL1170386) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H28BrN5O3S/c1-17-12-20(14-28)13-18(2)24(17)35-25-23(27)15-29-26(31-25)30-21-8-10-32(11-9-21)16-19-4-6-22(7-5-19)36(3,33)34/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27609 (3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...) Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	53	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318443 (CHEMBL1098151 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C29H37N3O3/c1-20-7-6-8-21(2)27(20)29(34)32-17-24-15-31(16-25(24)18-32)13-11-26(22-9-4-3-5-10-22)30-28(33)23-12-14-35-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,33)/t23?,24-,25+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318450 (CHEMBL1096446 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES CC(=O)N[C@@H](CCN1C[C@H]2CN(C[C@H]2C1)C(=O)c1c(C)cccc1C)c1ccccc1 |r| Show InChI InChI=1S/C26H33N3O2/c1-18-8-7-9-19(2)25(18)26(31)29-16-22-14-28(15-23(22)17-29)13-12-24(27-20(3)30)21-10-5-4-6-11-21/h4-11,22-24H,12-17H2,1-3H3,(H,27,30)/t22-,23+,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482304 (CHEMBL1170190) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrN5O/c1-17-12-20(14-27)13-18(2)23(17)32-24-22(26)15-28-25(30-24)29-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,15,21H,8-11,16H2,1-2H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499488 (CHEMBL3739741) Show SMILES COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O |r,t:21| Show InChI InChI=1S/C27H28FN5O6/c1-16-4-9-19(33-27(38)32(25(36)12-29-33)13-20(34)15-39-3)10-23(16)30-26(37)22-14-31(2)24(35)11-21(22)17-5-7-18(28)8-6-17/h4-10,12,14,20-21,34H,11,13,15H2,1-3H3,(H,30,37)/t20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499495 (CHEMBL3740645) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-c1ccnn(CCO)c1=O |r,c:2| Show InChI InChI=1S/C26H25FN4O4/c1-16-3-4-18(20-9-10-28-31(11-12-32)26(20)35)13-23(16)29-25(34)22-15-30(2)24(33)14-21(22)17-5-7-19(27)8-6-17/h3-10,13,15,21,32H,11-12,14H2,1-2H3,(H,29,34)/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310726 (4-butyl-3-(cyclopentylmethyl)-8-(1-(2,6-dimethylbe...) Show SMILES CCCCC1N(CC2CCCC2)C(=O)OC11CCN(CC1)C1CCN(CC1)C(=O)c1c(C)cccc1C Show InChI InChI=1S/C31H47N3O3/c1-4-5-13-27-31(37-30(36)34(27)22-25-11-6-7-12-25)16-20-32(21-17-31)26-14-18-33(19-15-26)29(35)28-23(2)9-8-10-24(28)3/h8-10,25-27H,4-7,11-22H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318444 (CHEMBL1098150 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...) Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)c3ccoc3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C29H33N3O3/c1-20-7-6-8-21(2)27(20)29(34)32-17-24-15-31(16-25(24)18-32)13-11-26(22-9-4-3-5-10-22)30-28(33)23-12-14-35-19-23/h3-10,12,14,19,24-26H,11,13,15-18H2,1-2H3,(H,30,33)/t24-,25+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482308 (CHEMBL1169643) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-11-21(14-29)12-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-7-9-33(10-8-22)16-20-5-3-19(13-28)4-6-20/h3-6,11-12,15,22H,7-10,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50318437 (CHEMBL1096486 | N-((S)-3-((3aR,6aS)-5-(3,5-dimethy...) Show SMILES Cc1noc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r| Show InChI InChI=1S/C27H36N4O3/c1-18-25(19(2)34-29-18)27(33)31-16-22-14-30(15-23(22)17-31)13-12-24(20-8-4-3-5-9-20)28-26(32)21-10-6-7-11-21/h3-5,8-9,21-24H,6-7,10-17H2,1-2H3,(H,28,32)/t22-,23+,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay				Bioorg Med Chem Lett 20: 3116-9 (2010) Article DOI: 10.1016/j.bmcl.2010.03.095 BindingDB Entry DOI: 10.7270/Q27S7PQ2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482304 (CHEMBL1170190) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrN5O/c1-17-12-20(14-27)13-18(2)23(17)32-24-22(26)15-28-25(30-24)29-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,15,21H,8-11,16H2,1-2H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair

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