Compile Data Set for Download or QSAR

Found 816 hits with Last Name = 'regueiro-ren' and Initial = 'a'   

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 (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461442 (CHEMBL4225363) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCN(C)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34| Show InChI InChI=1S/C45H69N3O2/c1-31(2)34-16-21-45(30-46-24-9-25-48-28-26-47(8)27-29-48)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(49)50)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39,46H,1,9,14-16,18-30H2,2-8H3,(H,49,50)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461431 (CHEMBL4228517) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCNCCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:29| Show InChI InChI=1S/C41H62N2O3/c1-27(2)30-14-19-41(26-43-23-22-42-24-25-44)21-20-39(6)32(35(30)41)12-13-34-38(5)17-15-31(28-8-10-29(11-9-28)36(45)46)37(3,4)33(38)16-18-40(34,39)7/h8-11,15,30,32-35,42-44H,1,12-14,16-26H2,2-7H3,(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461430 (CHEMBL4226862) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(CCO)CCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32| Show InChI InChI=1S/C43H66N2O4/c1-29(2)32-14-19-43(28-44-22-23-45(24-26-46)25-27-47)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(48)49)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44,46-47H,1,12-14,16-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461417 (CHEMBL4225028) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34| Show InChI InChI=1S/C43H64N2O4S/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461438 (CHEMBL4226921) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(CC)CC)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:30| Show InChI InChI=1S/C43H66N2O2/c1-10-45(11-2)27-26-44-28-43-23-18-32(29(3)4)37(43)34-16-17-36-40(7)21-19-33(30-12-14-31(15-13-30)38(46)47)39(5,6)35(40)20-22-42(36,9)41(34,8)24-25-43/h12-15,19,32,34-37,44H,3,10-11,16-18,20-28H2,1-2,4-9H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461421 (CHEMBL3828596) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCC1=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33| Show InChI InChI=1S/C44H64N2O3/c1-29(2)32-17-22-44(28-45-25-9-27-46-26-8-10-37(46)47)24-23-42(6)34(38(32)44)15-16-36-41(5)20-18-33(30-11-13-31(14-12-30)39(48)49)40(3,4)35(41)19-21-43(36,42)7/h11-14,18,32,34-36,38,45H,1,8-10,15-17,19-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,38+,41-,42+,43+,44+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461435 (CHEMBL4224769) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCOCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32| Show InChI InChI=1S/C43H64N2O3/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-48-27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461441 (CHEMBL4228854) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33| Show InChI InChI=1S/C45H68N2O2/c1-31(2)34-18-23-45(30-46-26-11-29-47-27-9-8-10-28-47)25-24-43(6)36(39(34)45)16-17-38-42(5)21-19-35(32-12-14-33(15-13-32)40(48)49)41(3,4)37(42)20-22-44(38,43)7/h12-15,19,34,36-39,46H,1,8-11,16-18,20-30H2,2-7H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461422 (CHEMBL3827026) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35| Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461440 (CHEMBL3827839) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(C)C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:28| Show InChI InChI=1S/C41H62N2O2/c1-27(2)30-16-21-41(26-42-24-25-43(8)9)23-22-39(6)32(35(30)41)14-15-34-38(5)19-17-31(28-10-12-29(13-11-28)36(44)45)37(3,4)33(38)18-20-40(34,39)7/h10-13,17,30,32-35,42H,1,14-16,18-26H2,2-9H3,(H,44,45)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461444 (CHEMBL4227382) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN(C)c1ccccc1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35| Show InChI InChI=1S/C47H66N2O2/c1-32(2)36-21-26-47(31-48-29-12-30-49(8)35-13-10-9-11-14-35)28-27-45(6)38(41(36)47)19-20-40-44(5)24-22-37(33-15-17-34(18-16-33)42(50)51)43(3,4)39(44)23-25-46(40,45)7/h9-11,13-18,22,36,38-41,48H,1,12,19-21,23-31H2,2-8H3,(H,50,51)/t36-,38+,39-,40+,41+,44-,45+,46+,47+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461445 (CHEMBL4225004) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCc1ccc(cc1)S(N)(=O)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:36| Show InChI InChI=1S/C45H62N2O4S/c1-29(2)34-18-24-45(28-47-27-21-30-8-14-33(15-9-30)52(46,50)51)26-25-43(6)36(39(34)45)16-17-38-42(5)22-19-35(31-10-12-32(13-11-31)40(48)49)41(3,4)37(42)20-23-44(38,43)7/h8-15,19,34,36-39,47H,1,16-18,20-28H2,2-7H3,(H,48,49)(H2,46,50,51)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461418 (CHEMBL4228598) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:27| Show InChI InChI=1S/C40H60N2O2/c1-26(2)29-15-20-40(25-42-24-8-23-41)22-21-38(6)31(34(29)40)13-14-33-37(5)18-16-30(27-9-11-28(12-10-27)35(43)44)36(3,4)32(37)17-19-39(33,38)7/h9-12,16,29,31-34,42H,1,8,13-15,17-25,41H2,2-7H3,(H,43,44)/t29-,31+,32-,33+,34+,37-,38+,39+,40+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461416 (CHEMBL4225279) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCNC(C)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:29| Show InChI InChI=1S/C41H60N2O3/c1-26(2)30-15-20-41(25-42-23-24-43-27(3)44)22-21-39(7)32(35(30)41)13-14-34-38(6)18-16-31(28-9-11-29(12-10-28)36(45)46)37(4,5)33(38)17-19-40(34,39)8/h9-12,16,30,32-35,42H,1,13-15,17-25H2,2-8H3,(H,43,44)(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461434 (CHEMBL4225614) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCOCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33| Show InChI InChI=1S/C44H66N2O3/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-49-28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461425 (CHEMBL4227119) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCn1ccnc1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:31| Show InChI InChI=1S/C42H59N3O2/c1-28(2)31-14-19-42(26-43-22-24-45-25-23-44-27-45)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(46)47)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,23,25,27,31,33-36,43H,1,12-14,16-22,24,26H2,2-7H3,(H,46,47)/t31-,33+,34-,35+,36+,39-,40+,41+,42+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461437 (CHEMBL4226454) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(C(C)C)C(C)C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32| Show InChI InChI=1S/C45H70N2O2/c1-29(2)34-18-23-45(28-46-26-27-47(30(3)4)31(5)6)25-24-43(10)36(39(34)45)16-17-38-42(9)21-19-35(32-12-14-33(15-13-32)40(48)49)41(7,8)37(42)20-22-44(38,43)11/h12-15,19,30-31,34,36-39,46H,1,16-18,20-28H2,2-11H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461415 (CHEMBL4224747) Show SMILES [H][C@]12[C@@H](CC[C@]1(CN(CCCN1CCS(=O)(=O)CC1)C1CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:39| Show InChI InChI=1S/C47H70N2O4S/c1-32(2)36-17-22-47(31-49(35-13-14-35)26-8-25-48-27-29-54(52,53)30-28-48)24-23-45(6)38(41(36)47)15-16-40-44(5)20-18-37(33-9-11-34(12-10-33)42(50)51)43(3,4)39(44)19-21-46(40,45)7/h9-12,18,35-36,38-41H,1,8,13-17,19-31H2,2-7H3,(H,50,51)/t36-,38+,39-,40+,41+,44-,45+,46+,47+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581785 (CHEMBL5081052) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1nccs1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461433 (CHEMBL4225441) Show SMILES [H][C@]12[C@@H](CC[C@]1(CN(C)CCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:36| Show InChI InChI=1S/C45H68N2O4S/c1-31(2)34-16-21-45(30-46(8)24-9-25-47-26-28-52(50,51)29-27-47)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(48)49)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39H,1,9,14-16,18-30H2,2-8H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461443 (CHEMBL4225753) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCNCCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:30| Show InChI InChI=1S/C42H64N2O3/c1-28(2)31-15-20-42(27-44-24-8-23-43-25-26-45)22-21-40(6)33(36(31)42)13-14-35-39(5)18-16-32(29-9-11-30(12-10-29)37(46)47)38(3,4)34(39)17-19-41(35,40)7/h9-12,16,31,33-36,43-45H,1,8,13-15,17-27H2,2-7H3,(H,46,47)/t31-,33+,34-,35+,36+,39-,40+,41+,42+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541746 (US11267811, Example A78) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Br)c(F)c2F)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00517 BindingDB Entry DOI: 10.7270/Q2DR30HS
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541746 (US11267811, Example A78) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Br)c(F)c2F)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461439 (CHEMBL3787468) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)NCCN(C)C)C(C)=C |r,t:21| Show InChI InChI=1S/C41H60N2O3/c1-26(2)29-16-21-41(36(46)42-24-25-43(8)9)23-22-39(6)31(34(29)41)14-15-33-38(5)19-17-30(27-10-12-28(13-11-27)35(44)45)37(3,4)32(38)18-20-40(33,39)7/h10-13,17,29,31-34H,1,14-16,18-25H2,2-9H3,(H,42,46)(H,44,45)/t29-,31+,32-,33+,34+,38-,39+,40+,41-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541671 (US11267811, Example 313) Show SMILES Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Br)c(F)c2)n1-c1cc(Cl)ccc1C(F)(F)F |r,wU:10.10,12.15,5.4,7.7,wD:13.14,(8.08,-1.9,;6.5,-2.1,;5.6,-3.34,;4.13,-2.87,;4.13,-1.33,;2.8,-.56,;2.8,.98,;1.46,1.75,;1.46,3.29,;.13,4.06,;.13,.98,;-1.2,1.75,;.13,-.56,;1.46,-1.33,;1.46,-2.87,;-1.2,-1.33,;-2.67,-.85,;-3.57,-2.1,;-2.67,-3.34,;-1.2,-2.87,;-5.06,-1.95,;-5.96,-3.2,;-7.49,-3.05,;-8.39,-4.3,;-8.13,-1.65,;-9.66,-1.5,;-7.23,-.4,;-7.87,1.01,;-5.7,-.55,;5.6,-.85,;5.99,.64,;4.9,1.73,;5.3,3.21,;4.21,4.3,;6.79,3.61,;7.88,2.52,;7.52,1,;8.61,-.09,;9.7,-1.18,;9.7,1,;7.52,-1.18,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461426 (CHEMBL4226018) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNC(=O)CNC)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:28| Show InChI InChI=1S/C40H58N2O3/c1-25(2)28-15-20-40(24-42-33(43)23-41-8)22-21-38(6)30(34(28)40)13-14-32-37(5)18-16-29(26-9-11-27(12-10-26)35(44)45)36(3,4)31(37)17-19-39(32,38)7/h9-12,16,28,30-32,34,41H,1,13-15,17-24H2,2-8H3,(H,42,43)(H,44,45)/t28-,30+,31-,32+,34+,37-,38+,39+,40+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541728 (US11267811, Example A58) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(F)c2F)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00517 BindingDB Entry DOI: 10.7270/Q2DR30HS
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541743 (US11267811, Example A73) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(F)c2F)n(n1)-c1cc(Cl)ccc1Br |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541639 (US11267811, Example 250) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(F)c2)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581762 (GB-0139 | GB0139 | OLITIGALTIN | Olitigaltin | TD-...) Show SMILES OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Galectin-3 (Homo sapiens (Human))	BDBM541712 (US11267811, Example A42) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Cl)c(F)c2)n(n1)-c1cc(Cl)ccc1C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541728 (US11267811, Example A58) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(F)c2F)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461420 (CHEMBL4226272) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCC(F)(F)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34| Show InChI InChI=1S/C44H64F2N2O2/c1-29(2)32-14-19-43(28-47-24-27-48-25-22-44(45,46)23-26-48)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(49)50)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,47H,1,12-14,16-28H2,2-7H3,(H,49,50)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541674 (US11267811, Example 318) Show SMILES Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Br)c(F)c2)n1-c1cc(Cl)cc2cccnc12 |r,wU:10.10,12.15,5.4,7.7,wD:13.14,(7.43,-1.82,;5.94,-2.1,;5.04,-3.34,;3.57,-2.87,;3.57,-1.33,;2.24,-.56,;2.24,.98,;.91,1.75,;.91,3.29,;-.43,4.06,;-.43,.98,;-1.76,1.75,;-.43,-.56,;.91,-1.33,;.91,-2.87,;-1.76,-1.33,;-3.23,-.85,;-4.13,-2.1,;-3.23,-3.34,;-1.76,-2.87,;-5.62,-1.95,;-6.52,-3.2,;-8.05,-3.05,;-8.95,-4.3,;-8.68,-1.65,;-9.9,-1.5,;-7.79,-.4,;-8.42,1.01,;-6.26,-.55,;5.04,-.85,;5.44,.64,;4.35,1.73,;4.75,3.21,;3.66,4.3,;6.23,3.61,;7.32,2.52,;8.81,2.92,;9.9,1.83,;9.5,.35,;8.01,-.05,;6.92,1.04,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541742 (US11267811, Example A72) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(F)c2F)n(n1)-c1cc(Cl)ccc1Cl |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541669 (US11267811, Example 311) Show SMILES Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Cl)c(F)c2)n1-c1cc(Cl)ccc1C(F)(F)F |r,wU:10.10,12.15,5.4,7.7,wD:13.14,(7.99,-1.86,;6.5,-2.1,;5.6,-3.34,;4.13,-2.87,;4.13,-1.33,;2.8,-.56,;2.8,.98,;1.46,1.75,;1.46,3.29,;.13,4.06,;.13,.98,;-1.2,1.75,;.13,-.56,;1.46,-1.33,;1.46,-2.87,;-1.2,-1.33,;-2.67,-.85,;-3.57,-2.1,;-2.67,-3.34,;-1.2,-2.87,;-5.06,-1.95,;-5.96,-3.2,;-7.49,-3.05,;-8.39,-4.3,;-8.13,-1.65,;-9.66,-1.5,;-7.23,-.4,;-7.87,1.01,;-5.7,-.55,;5.6,-.85,;5.99,.64,;4.9,1.73,;5.3,3.21,;4.21,4.3,;6.79,3.61,;7.88,2.52,;7.52,1,;8.61,-.09,;9.7,-1.18,;9.7,1,;7.52,-1.18,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581778 (CHEMBL5090468) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1cnc(OC)nc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461432 (CHEMBL4226544) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:27| Show InChI InChI=1S/C40H59NO3/c1-26(2)29-15-20-40(25-41-23-8-24-42)22-21-38(6)31(34(29)40)13-14-33-37(5)18-16-30(27-9-11-28(12-10-27)35(43)44)36(3,4)32(37)17-19-39(33,38)7/h9-12,16,29,31-34,41-42H,1,8,13-15,17-25H2,2-7H3,(H,43,44)/t29-,31+,32-,33+,34+,37-,38+,39+,40+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541675 (US11267811, Example 319) Show SMILES Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Cl)c(F)c2)n1-c1cc(Cl)cc2cccnc12 |r,wU:10.10,12.15,5.4,7.7,wD:13.14,(7.49,-1.82,;6,-2.1,;5.1,-3.34,;3.63,-2.87,;3.63,-1.33,;2.3,-.56,;2.3,.98,;.97,1.75,;.97,3.29,;-.37,4.06,;-.37,.98,;-1.7,1.75,;-.37,-.56,;.97,-1.33,;.97,-2.87,;-1.7,-1.33,;-3.17,-.85,;-4.07,-2.1,;-3.17,-3.34,;-1.7,-2.87,;-5.56,-1.95,;-6.46,-3.2,;-7.99,-3.05,;-8.89,-4.3,;-8.62,-1.65,;-9.96,-1.5,;-7.73,-.4,;-8.36,1.01,;-6.2,-.55,;5.1,-.85,;5.5,.64,;4.41,1.73,;4.81,3.21,;3.72,4.3,;6.29,3.61,;7.38,2.52,;8.87,2.92,;9.96,1.83,;9.56,.35,;8.07,-.05,;6.98,1.04,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541740 (US11267811, Example A70) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c3ccccc3c2)n(n1)-c1ccc2ncsc2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541639 (US11267811, Example 250) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)c(F)c2)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00517 BindingDB Entry DOI: 10.7270/Q2DR30HS
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581782 (CHEMBL5093414) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1cccc(n1)C(=O)OC)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541681 (US11267811, Example A11) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Cl)c(F)c2)n(n1)-c1cc(Cl)cc2cccnc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM541700 (US11267811, Example A30) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Cl)c(F)c2)n(n1)-c1cc2sc(C)nc2cc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D221TZ
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581775 (CHEMBL5087430) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1cnccn1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50594519 (CHEMBL5206873) Show SMILES Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cc(F)c(Cl)c(F)c2)n(n1)-c1cc(Cl)ccc1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00517 BindingDB Entry DOI: 10.7270/Q2DR30HS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Galectin-3 (Homo sapiens (Human))	BDBM50581772 (CHEMBL5076024) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1ccccn1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461429 (CHEMBL4227326) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCc1ccccn1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32| Show InChI InChI=1S/C44H60N2O2/c1-29(2)33-17-23-44(28-45-27-20-32-10-8-9-26-46-32)25-24-42(6)35(38(33)44)15-16-37-41(5)21-18-34(30-11-13-31(14-12-30)39(47)48)40(3,4)36(41)19-22-43(37,42)7/h8-14,18,26,33,35-38,45H,1,15-17,19-25,27-28H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1	PDB MMDB UniProtKB/SwissProt 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
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581779 (CHEMBL5092373) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1ncc(F)cn1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair
Galectin-3 (Homo sapiens (Human))	BDBM50581774 (CHEMBL5091613) Show SMILES [H][C@]1(COC[C@@H]([C@H]1O)n1cc(nn1)-c1cncnc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1OC)n1cc(nn1)-c1cc(F)c(F)c(F)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02001 BindingDB Entry DOI: 10.7270/Q23X8BJ6
					More data for this Ligand-Target Pair				3D Structure (crystal)

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