Compile Data Set for Download or QSAR

Found 14 hits of ic50 data for polymerid = 7684   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aquaporin-1 (Homo sapiens (Human))	BDBM50166561 (CHEMBL195380 | Naphthalene-1-sulfonic acid {4-[(4-...) Show SMILES Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |(-3.12,3.75,;-3.12,2.21,;-1.77,1.44,;-1.75,-.12,;-.44,-.89,;.91,-.12,;2.24,-.9,;3.57,-.12,;4.91,-.91,;4.89,-2.45,;6.22,-3.23,;7.57,-2.46,;8.9,-3.25,;9.65,-1.9,;7.79,-4.33,;10.21,-4.05,;11.56,-3.32,;12.87,-4.12,;12.83,-5.66,;11.48,-6.4,;11.43,-7.93,;10.09,-8.67,;8.77,-7.86,;8.81,-6.31,;10.17,-5.59,;3.56,-3.21,;2.23,-2.44,;-3.1,-.9,;-4.45,-.12,;-5.78,-.9,;-7.12,-.12,;-7.12,1.42,;-5.78,2.19,;-4.45,1.42,)| Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM50089038 (CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...) Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:6.5,wD:9.9,(2.92,.42,;2.94,-1.13,;4.28,-1.89,;4.29,-3.44,;5.63,-4.22,;6.96,-3.45,;8.29,-4.21,;9.63,-3.44,;10.96,-4.22,;10.95,-5.76,;12.28,-6.54,;13.77,-6.13,;14.86,-7.21,;13.98,-8.47,;15.7,-5.91,;16.12,-8.05,;17.24,-7,;18.73,-7.45,;19.09,-8.94,;17.97,-9.99,;18.33,-11.48,;17.22,-12.56,;15.73,-12.11,;15.38,-10.62,;16.49,-9.56,;9.62,-6.51,;8.29,-5.75,;2.95,-4.23,;1.61,-3.45,;.26,-4.23,;-1.07,-3.46,;-1.07,-1.9,;.26,-1.13,;1.61,-1.9,)| Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes of Biomedical Research Institute					Assay Description Osmotic water permeability was measured at 22-24 °C bymonitoring 90° scattered light intensity at 520 nm wavelength. Measurements were made using a P...				Chem Biol Drug Des 87: 794-805 (2016) Article DOI: 10.1111/cbdd.12713 BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM50354083 (CHEMBL1836102 | N-{[(1r,4r)-4-{[(4-aminoquinazolin...) Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12 |r,wU:9.9,wD:6.5,(22.1,-1.37,;22.11,-2.91,;23.44,-3.67,;23.45,-5.22,;24.79,-5.98,;26.12,-5.21,;27.46,-5.97,;27.46,-7.51,;28.79,-8.28,;30.12,-7.51,;31.45,-8.29,;32.79,-7.52,;34.12,-8.29,;33.35,-9.62,;34.89,-9.63,;35.45,-7.52,;35.45,-5.99,;36.78,-5.22,;38.12,-5.99,;39.45,-5.22,;40.78,-5.99,;40.78,-7.53,;39.45,-8.3,;38.12,-7.53,;36.79,-8.3,;30.12,-5.97,;28.79,-5.2,;22.12,-5.99,;20.78,-5.22,;19.45,-6,;18.11,-5.23,;18.11,-3.69,;19.44,-2.92,;20.78,-3.68,)| Show InChI InChI=1S/C26H29N5O2S/c27-25-23-7-3-4-8-24(23)30-26(31-25)28-16-18-9-11-19(12-10-18)17-29-34(32,33)22-14-13-20-5-1-2-6-21(20)15-22/h1-8,13-15,18-19,29H,9-12,16-17H2,(H3,27,28,30,31)/t18-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes of Biomedical Research Institute					Assay Description Osmotic water permeability was measured at 22-24 °C bymonitoring 90° scattered light intensity at 520 nm wavelength. Measurements were made using a P...				Chem Biol Drug Des 87: 794-805 (2016) Article DOI: 10.1111/cbdd.12713 BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	CHEMBL5280011 Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178091 (5-chloro-N-{[(1r,4r)-4-{[(4-aminoquinazolin-2-yl)a...) Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4c(Cl)cccc34)CC2)nc2ccccc12 |r,wU:9.9,wD:6.5,(-.85,-.5,;-.85,1.04,;.48,1.81,;.48,3.35,;1.81,4.12,;3.15,3.35,;4.48,4.12,;5.82,3.35,;7.15,4.12,;7.15,5.66,;8.48,6.43,;9.82,5.66,;11.15,6.43,;9.82,7.2,;12.48,5.66,;11.15,7.97,;9.82,8.74,;9.82,10.28,;11.15,11.05,;12.48,10.28,;13.82,11.05,;13.82,12.59,;15.15,10.28,;15.15,8.74,;13.82,7.97,;12.48,8.74,;5.82,6.43,;4.48,5.66,;-.85,4.12,;-2.19,3.35,;-3.52,4.12,;-4.85,3.35,;-4.85,1.81,;-3.52,1.04,;-2.19,1.81,)| Show InChI InChI=1S/C26H28ClN5O2S/c27-22-8-3-7-20-19(22)6-4-10-24(20)35(33,34)30-16-18-13-11-17(12-14-18)15-29-26-31-23-9-2-1-5-21(23)25(28)32-26/h1-10,17-18,30H,11-16H2,(H3,28,29,31,32)/t17-,18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes of Biomedical Research Institute					Assay Description Osmotic water permeability was measured at 22-24 °C bymonitoring 90° scattered light intensity at 520 nm wavelength. Measurements were made using a P...				Chem Biol Drug Des 87: 794-805 (2016) Article DOI: 10.1111/cbdd.12713 BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178092 ({[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...) Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C16H14Cl2FNO/c1-20-8-12-5-9-4-11(19)7-14(16(9)21-12)13-3-2-10(17)6-15(13)18/h2-4,6-7,12,20H,5,8H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes of Biomedical Research Institute					Assay Description Osmotic water permeability was measured at 22-24 °C bymonitoring 90° scattered light intensity at 520 nm wavelength. Measurements were made using a P...				Chem Biol Drug Des 87: 794-805 (2016) Article DOI: 10.1111/cbdd.12713 BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178092 ({[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...) Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C16H14Cl2FNO/c1-20-8-12-5-9-4-11(19)7-14(16(9)21-12)13-3-2-10(17)6-15(13)18/h2-4,6-7,12,20H,5,8H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178093 ([7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-ben...) Show SMILES NCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C15H12Cl2FNO/c16-9-1-2-12(14(17)5-9)13-6-10(18)3-8-4-11(7-19)20-15(8)13/h1-3,5-6,11H,4,7,19H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178093 ([7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-ben...) Show SMILES NCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C15H12Cl2FNO/c16-9-1-2-12(14(17)5-9)13-6-10(18)3-8-4-11(7-19)20-15(8)13/h1-3,5-6,11H,4,7,19H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes of Biomedical Research Institute					Assay Description Osmotic water permeability was measured at 22-24 °C bymonitoring 90° scattered light intensity at 520 nm wavelength. Measurements were made using a P...				Chem Biol Drug Des 87: 794-805 (2016) Article DOI: 10.1111/cbdd.12713 BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	CHEMBL1537920 Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	CHEMBL5280895 Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178094 ({[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...) Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1c(Cl)cccc1Cl |(12.06,10.63,;10.52,10.63,;9.75,9.29,;8.21,9.29,;7.31,10.54,;5.84,10.07,;4.51,10.84,;3.18,10.07,;1.84,10.84,;3.18,8.53,;4.51,7.75,;5.84,8.53,;7.31,8.05,;4.51,6.21,;3.18,5.44,;1.84,6.21,;3.18,3.9,;4.51,3.13,;5.84,3.9,;5.84,5.44,;7.18,6.21,)| Show InChI InChI=1S/C16H14Cl2FNO/c1-20-8-11-6-9-5-10(19)7-12(16(9)21-11)15-13(17)3-2-4-14(15)18/h2-5,7,11,20H,6,8H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	BDBM178094 ({[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...) Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1c(Cl)cccc1Cl |(12.06,10.63,;10.52,10.63,;9.75,9.29,;8.21,9.29,;7.31,10.54,;5.84,10.07,;4.51,10.84,;3.18,10.07,;1.84,10.84,;3.18,8.53,;4.51,7.75,;5.84,8.53,;7.31,8.05,;4.51,6.21,;3.18,5.44,;1.84,6.21,;3.18,3.9,;4.51,3.13,;5.84,3.9,;5.84,5.44,;7.18,6.21,)| Show InChI InChI=1S/C16H14Cl2FNO/c1-20-8-11-6-9-5-10(19)7-12(16(9)21-11)15-13(17)3-2-4-14(15)18/h2-5,7,11,20H,6,8H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes of Biomedical Research Institute					Assay Description Osmotic water permeability was measured at 22-24 °C bymonitoring 90° scattered light intensity at 520 nm wavelength. Measurements were made using a P...				Chem Biol Drug Des 87: 794-805 (2016) Article DOI: 10.1111/cbdd.12713 BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
					More data for this Ligand-Target Pair
Aquaporin-1 (Homo sapiens (Human))	CHEMBL5282904 Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	1.70E+7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair