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Compile Data Set for Download or QSAR

Found 23 hits of ki data for polymerid = 49001072   
Target
(Institution)
LigandTarget
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
pHTemp
°C
ABL1


(HUMAN)
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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13n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM50230100
PNG
(4-fluoro-N-(5-(4-fluorobenzylthio)-1,3,4-thiadiazo...)
Show SMILES Fc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
Show InChI InChI=1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
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44n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86859
PNG
(CAS_1327207 | N-(5-(4-bromobenzylthio)-1,3,4-thiad...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
Show InChI InChI=1S/C16H11BrClN3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
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47n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86875
PNG
(CAS_685639 | N-(5-(benzylthio)-1,3,4-thiadiazol-2-...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
Show InChI InChI=1S/C16H12FN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21)
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70n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86874
PNG
(CAS_44454498 | N-(5-(3-chlorobenzylthio)-1,3,4-thi...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1
Show InChI InChI=1S/C16H11Cl2N3OS2/c17-12-6-4-11(5-7-12)14(22)19-15-20-21-16(24-15)23-9-10-2-1-3-13(18)8-10/h1-8H,9H2,(H,19,20,22)
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73n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86857
PNG
(CAS_44454939 | N-(5-(4-nitrobenzylthio)-1,3,4-thia...)
Show SMILES [O-][N+](=O)c1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
Show InChI InChI=1S/C16H11ClN4O3S2/c17-13-4-2-1-3-12(13)14(22)18-15-19-20-16(26-15)25-9-10-5-7-11(8-6-10)21(23)24/h1-8H,9H2,(H,18,19,22)
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83n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86868
PNG
(CAS_3643794 | N-(5-(4-bromobenzylthio)-1,3,4-thiad...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
Show InChI InChI=1S/C16H11BrFN3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
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89n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86856
PNG
(CAS_44454904 | N-(5-(4-nitrobenzylthio)-1,3,4-thia...)
Show SMILES [O-][N+](=O)c1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
Show InChI InChI=1S/C16H11ClN4O3S2/c17-12-5-3-11(4-6-12)14(22)18-15-19-20-16(26-15)25-9-10-1-7-13(8-2-10)21(23)24/h1-8H,9H2,(H,18,19,22)
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92n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86860
PNG
(CAS_3320545 | N-(5-(4-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-12-5-3-11(4-6-12)14(22)19-15-20-21-16(24-15)23-9-10-1-7-13(18)8-2-10/h1-8H,9H2,(H,19,20,22)
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104n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86867
PNG
(CAS_4573026 | N-(5-(3-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2cccc(F)c2)s1
Show InChI InChI=1S/C16H11F2N3OS2/c17-12-6-4-11(5-7-12)14(22)19-15-20-21-16(24-15)23-9-10-2-1-3-13(18)8-10/h1-8H,9H2,(H,19,20,22)
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167n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86864
PNG
(CAS_44454803 | N-(5-(4-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
Show InChI InChI=1S/C17H14ClN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22)
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189n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86872
PNG
(CAS_42805643 | N-(5-(4-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
Show InChI InChI=1S/C17H14FN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22)
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195n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86870
PNG
(CAS_44454776 | N-(5-(4-nitrobenzylthio)-1,3,4-thia...)
Show SMILES [O-][N+](=O)c1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
Show InChI InChI=1S/C16H11FN4O3S2/c17-12-5-3-11(4-6-12)14(22)18-15-19-20-16(26-15)25-9-10-1-7-13(8-2-10)21(23)24/h1-8H,9H2,(H,18,19,22)
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210n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86863
PNG
(CAS_4390766 | N-(5-(3-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1cccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-12-6-4-11(5-7-12)14(22)19-15-20-21-16(24-15)23-9-10-2-1-3-13(18)8-10/h1-8H,9H2,(H,19,20,22)
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217n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86873
PNG
(CAS_3448811 | N-(5-(4-bromobenzylthio)-1,3,4-thiad...)
Show SMILES Clc1ccccc1C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
Show InChI InChI=1S/C16H11BrClN3OS2/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(24-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22)
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225n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86858
PNG
(CAS_2192320 | N-(5-(3-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1cccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-13-7-2-1-6-12(13)14(22)19-15-20-21-16(24-15)23-9-10-4-3-5-11(18)8-10/h1-8H,9H2,(H,19,20,22)
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272n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86862
PNG
(CAS_40833444 | N-(5-(3-chlorobenzylthio)-1,3,4-thi...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-12-3-1-2-10(8-12)9-23-16-21-20-15(24-16)19-14(22)11-4-6-13(18)7-5-11/h1-8H,9H2,(H,19,20,22)
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369n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM50187566
PNG
(4-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzam...)
Show SMILES Ic1ccc(cc1)C(=O)Nc1nnc(CCc2ccccc2)s1
Show InChI InChI=1S/C17H14IN3OS/c18-14-9-7-13(8-10-14)16(22)19-17-21-20-15(23-17)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21,22)
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400n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86871
PNG
(CAS_7946867 | N-(5-(benzylthio)-1,3,4-thiadiazol-2...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
Show InChI InChI=1S/C16H12ClN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21)
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400n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86861
PNG
(CAS_2363161 | N-(5-(4-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-13-4-2-1-3-12(13)14(22)19-15-20-21-16(24-15)23-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20,22)
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406n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86866
PNG
(CAS_44454722 | N-(5-(3-chlorobenzylthio)-1,3,4-thi...)
Show SMILES Clc1cccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1
Show InChI InChI=1S/C16H11Cl2N3OS2/c17-11-5-3-4-10(8-11)9-23-16-21-20-15(24-16)19-14(22)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,20,22)
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760n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86869
PNG
(CAS_5157299 | N-(5-(benzylthio)-1,3,4-thiadiazol-2...)
Show SMILES Clc1ccccc1C(=O)Nc1nnc(SCc2ccccc2)s1
Show InChI InChI=1S/C16H12ClN3OS2/c17-13-9-5-4-8-12(13)14(21)18-15-19-20-16(23-15)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,21)
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920n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86865
PNG
(CAS_44454721 | N-(5-(4-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
Show InChI InChI=1S/C17H14ClN3O2S2/c1-23-12-8-6-11(7-9-12)10-24-17-21-20-16(25-17)19-15(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,20,22)
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1.26E+3n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair