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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Aquaporin-1 (AQP1)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
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
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CHEMBL
PC cid
PC sid
UniChem

Patents


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AffyNet 
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM50354083
PNG
(CHEMBL1836102 | N-{[(1r,4r)-4-{[(4-aminoquinazolin...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12
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

AffyNet 
Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178091
PNG
(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
Show InChI InChI=1/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

AffyNet 
Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178092
PNG
({[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...)
Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1/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
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PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 9.80E+3n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178093
PNG
([7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-ben...)
Show SMILES NCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1/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

AffyNet 
Article
PubMed
n/an/a 1.52E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178094
PNG
({[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...)
Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1c(Cl)cccc1Cl
Show InChI InChI=1/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

AffyNet 
Article
PubMed
n/an/a 2.94E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair