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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'drapak' and Initial = 'i'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Urea transporter 1


(Rattus norvegicus (Rat))
BDBM50607931
PNG
(CHEMBL5289033)
Show SMILES CCN(Cc1ccccc1)C(c1nncn1CC1CCCO1)c1cc2c(C)cc(C)cc2[nH]c1=O
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Ligand-Target Pair
Solute carrier family 12 member 2


(Homo sapiens (Human))
BDBM207990
PNG
((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...)
Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)
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Ligand-Target Pair
Urea transporter 1


(Rattus norvegicus (Rat))
BDBM50607933
PNG
(CHEMBL5269927)
Show SMILES Cn1c2nc(SCC(=O)Nc3cccc(O)c3)n(Cc3ccccc3)c2c(=O)n(C)c1=O
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607929
PNG
(CHEMBL5279934)
Show SMILES COc1ccc(Nc2nnc(-c3ccc(C)c(c3)S(C)(=O)=O)c3ccccc23)cc1
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Ligand-Target Pair
Urea transporter 1


(Rattus norvegicus (Rat))
BDBM50512227
PNG
(CHEMBL4454312)
Show SMILES CC(=O)c1sc2nc3ccc(C)cc3cc2c1N
Show InChI InChI=1S/C14H12N2OS/c1-7-3-4-11-9(5-7)6-10-12(15)13(8(2)17)18-14(10)16-11/h3-6H,15H2,1-2H3
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Ligand-Target Pair
Urea transporter 1


(Rattus norvegicus (Rat))
BDBM50512247
PNG
(CHEMBL4545692)
Show SMILES COC(=O)c1sc2nc3ccc(OC)cc3cc2c1N
Show InChI InChI=1S/C14H12N2O3S/c1-18-8-3-4-10-7(5-8)6-9-11(15)12(14(17)19-2)20-13(9)16-10/h3-6H,15H2,1-2H3
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50134204
PNG
(CHEMBL3740772)
Show SMILES CC(=O)Nc1ccc2-c3ccc(NC(C)=O)cc3C(=O)c2c1
Show InChI InChI=1S/C17H14N2O3/c1-9(20)18-11-3-5-13-14-6-4-12(19-10(2)21)8-16(14)17(22)15(13)7-11/h3-8H,1-2H3,(H,18,20)(H,19,21)
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More data for this
Ligand-Target Pair
Solute carrier family 12 member 2


(Homo sapiens (Human))
BDBM25903
PNG
(3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid |...)
Show SMILES CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O
Show InChI InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
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Ligand-Target Pair
3D
3D Structure (crystal)
Urea transporter 1


(Mus musculus)
BDBM50607929
PNG
(CHEMBL5279934)
Show SMILES COc1ccc(Nc2nnc(-c3ccc(C)c(c3)S(C)(=O)=O)c3ccccc23)cc1
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Ligand-Target Pair
Aquaporin-1


(Homo sapiens (Human))
BDBM50166561
PNG
(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)
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607934
PNG
(CHEMBL1374572)
Show SMILES COc1ccc(cc1)-c1nnc(Nc2ccc(OCC(N)=O)cc2)c2ccccc12
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Ligand-Target Pair
Pendrin


(Mus musculus)
BDBM50607937
PNG
(CHEMBL4515533)
Show SMILES Cc1n[nH]c(c1C)-c1cc(c(C)s1)S(=O)(=O)NC1CCCc2ccccc12
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Ligand-Target Pair
Aquaporin-1


(Homo sapiens (Human))
BDBM50607942
PNG
(CHEMBL5280011)
Show SMILES Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4c(Cl)cccc34)CC2)nc2ccccc12 |(-10.66,-.4,;-9.33,.37,;-7.99,-.39,;-6.66,.38,;-5.33,-.39,;-4,.38,;-2.66,-.39,;-1.33,.38,;0,-.39,;0,-1.93,;1.34,-2.7,;2.67,-1.93,;4.01,-2.7,;3.23,-4.04,;4.78,-4.04,;5.34,-1.93,;5.34,-.39,;6.67,.37,;8,-.4,;8.01,-1.93,;9.34,-2.69,;10.67,-1.92,;9.35,-4.23,;8.03,-5,;6.69,-4.25,;6.68,-2.71,;-1.33,-2.7,;-2.66,-1.93,;-6.67,1.92,;-8,2.68,;-8,4.23,;-9.33,5,;-10.67,4.23,;-10.67,2.68,;-9.33,1.91,)|
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Ligand-Target Pair
Pendrin


(Mus musculus)
BDBM50607937
PNG
(CHEMBL4515533)
Show SMILES Cc1n[nH]c(c1C)-c1cc(c(C)s1)S(=O)(=O)NC1CCCc2ccccc12
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Ligand-Target Pair
Aquaporin-1


(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=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
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More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607931
PNG
(CHEMBL5289033)
Show SMILES CCN(Cc1ccccc1)C(c1nncn1CC1CCCO1)c1cc2c(C)cc(C)cc2[nH]c1=O
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607933
PNG
(CHEMBL5269927)
Show SMILES Cn1c2nc(SCC(=O)Nc3cccc(O)c3)n(Cc3ccccc3)c2c(=O)n(C)c1=O
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More data for this
Ligand-Target Pair
Pendrin


(Mus musculus)
BDBM50607937
PNG
(CHEMBL4515533)
Show SMILES Cc1n[nH]c(c1C)-c1cc(c(C)s1)S(=O)(=O)NC1CCCc2ccccc12
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Ligand-Target Pair
Aquaporin-4


(Rattus norvegicus)
BDBM25902
PNG
(4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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Ligand-Target Pair
Aquaporin-1


(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=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
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM115182
PNG
(N‐(4‐ethoxyphenyl)‐8‐metho...)
Show SMILES CCOc1ccc(Nc2cc(nc3c(OC)cccc23)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C24H27N3O3/c1-3-30-18-12-10-17(11-13-18)25-20-16-21(24(28)27-14-5-4-6-15-27)26-23-19(20)8-7-9-22(23)29-2/h7-13,16H,3-6,14-15H2,1-2H3,(H,25,26)
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Ligand-Target Pair
Aquaporin-1


(Homo sapiens (Human))
BDBM50607939
PNG
(CHEMBL1537920)
Show SMILES S=C(NCc1ccc2OCOc2c1)Nc1ccc2nsnc2c1
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Ligand-Target Pair
Aquaporin-1


(Homo sapiens (Human))
BDBM50607938
PNG
(CHEMBL5280895)
Show SMILES CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(=O)Nc1ccncc1
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Ligand-Target Pair
Aquaporin-4


(Rattus norvegicus)
BDBM50607938
PNG
(CHEMBL5280895)
Show SMILES CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(=O)Nc1ccncc1
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Ligand-Target Pair
Aquaporin-1


(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 |(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
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607935
PNG
(CHEMBL5274899)
Show SMILES CC(=O)Nc1ccc(cc1)-c1csc(n1)-c1cc2ccccc2[nH]1
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Ligand-Target Pair
Aquaporin-4


(Rattus norvegicus)
BDBM25903
PNG
(3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid |...)
Show SMILES CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O
Show InChI InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
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Ligand-Target Pair
Urea transporter 1


(Rattus norvegicus (Rat))
BDBM50607930
PNG
(CHEMBL5276686)
Show SMILES CCOC(=O)c1cc2c(N)c(sc2cc1C)C(=O)OC
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607930
PNG
(CHEMBL5276686)
Show SMILES CCOC(=O)c1cc2c(N)c(sc2cc1C)C(=O)OC
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n/an/a 2.01E+6n/an/an/an/an/an/a


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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607932
PNG
(CHEMBL5288362)
Show SMILES Cc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(Cl)cc1
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n/an/a 3.18E+6n/an/an/an/an/an/a


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Ligand-Target Pair
Urea transporter 1


(Rattus norvegicus (Rat))
BDBM50607932
PNG
(CHEMBL5288362)
Show SMILES Cc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(Cl)cc1
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n/an/a 5.63E+6n/an/an/an/an/an/a


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Ligand-Target Pair
Aquaporin-1


(Homo sapiens (Human))
BDBM50607940
PNG
(CHEMBL5282904)
Show SMILES C\C(=C/C(O)=O)\C(=C\c1ccc2ccccc2n1)\C(O)=O
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Ligand-Target Pair
Urea transporter 1


(Mus musculus)
BDBM50607936
PNG
(CHEMBL3189044)
Show SMILES CNC(=S)NC
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem
n/an/a 2.30E+7n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Aquaporin-1


(Homo sapiens (Human))
BDBM94509
PNG
((E)-2-butenedioic acid;2-[4-tert-butyl-1-[(4-fluor...)
Show SMILES CN(C)CCOC1(Cc2ccc(F)cc2)CCC(CC1)C(C)(C)C |(.83,11.12,;1.6,9.78,;.83,8.45,;3.14,9.78,;3.91,8.45,;5.45,8.45,;6.22,7.11,;6.99,8.45,;8.53,8.45,;9.3,7.11,;10.84,7.11,;11.61,8.45,;13.15,8.45,;10.84,9.78,;9.3,9.78,;7.55,6.34,;7.55,4.8,;6.22,4.03,;4.88,4.8,;4.88,6.34,;6.22,2.49,;6.22,.95,;4.68,2.49,;7.76,2.49,)|
Show InChI InChI=1S/C21H34FNO/c1-20(2,3)18-10-12-21(13-11-18,24-15-14-23(4)5)16-17-6-8-19(22)9-7-17/h6-9,18H,10-16H2,1-5H3
PDB

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Similars

n/an/an/an/a 4.80E+4n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50607943
PNG
(CHEMBL1740905)
Show SMILES CCN1CCC(O)(\C=C\c2ccc(C)cc2)C(C1)C(=O)\C=C\c1ccc(C)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/an/an/a 2.00E+4n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50607941
PNG
(CHEMBL5268096)
Show SMILES COC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)NCc1ccccc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/an/an/a 3.30E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair