Found 125 hits of ki data for polymerid = 50007879 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 |
|---|
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489713
(US10968163, Compound 3k)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccc(Cl)c(Cl)c1Cl)c1ccccc1 |r,wU:4.27,5.14,wD:6.7,3.2,(4.05,3.51,;2.57,3.91,;2.17,5.39,;1.48,2.82,;-.08,2.8,;-.08,1.26,;1.46,1.26,;2.55,.17,;2.15,-1.31,;3.24,-2.4,;4.73,-2,;5.13,-.52,;4.04,.57,;-1.17,.17,;-2.66,.57,;-.77,-1.31,;-1.86,-2.4,;-3.35,-2,;-4.44,-3.09,;-4.04,-4.58,;-5.13,-5.67,;-2.55,-4.98,;-2.15,-6.47,;-1.46,-3.89,;.03,-4.29,;-1.17,3.89,;-.77,5.38,;-1.86,6.47,;-3.35,6.07,;-3.75,4.58,;-2.66,3.49,)| Show InChI InChI=1S/C24H17Cl3O4/c25-15-11-12-16(22(27)21(15)26)31-24(30)20-17(13-7-3-1-4-8-13)19(23(28)29)18(20)14-9-5-2-6-10-14/h1-12,17-20H,(H,28,29)/t17-,18-,19-,20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| US Patent
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489733
(US10968163, Compound 4e)Show SMILES COc1ccccc1C1C(C(C1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C([O-])=O |wU:15.16,wD:20.23,(-8.95,1.63,;-7.61,.86,;-6.28,1.63,;-6.28,3.17,;-4.94,3.94,;-3.61,3.17,;-3.61,1.63,;-4.94,.86,;-4.94,-.68,;-6.03,-1.77,;-4.94,-2.85,;-3.86,-1.77,;-2.32,-1.77,;-1.55,-3.1,;-1.55,-.43,;-.01,-.43,;.76,-1.77,;2.3,-1.77,;3.07,-.43,;2.3,.9,;.76,.9,;-.01,2.24,;-1.55,2.24,;-2.32,3.57,;-1.55,4.9,;-.01,4.9,;.76,3.57,;-4.94,-4.39,;-6.28,-5.16,;-6.28,-6.7,;-4.94,-7.47,;-3.61,-6.7,;-3.61,-5.16,;-2.28,-4.39,;-.94,-5.16,;-7.57,-1.77,;-8.34,-3.1,;-8.34,-.43,)| Show InChI InChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/p-1/t21-,26+,27?,28?,29?,30?/m0/s1 | PDB
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| PC cid
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UniChem
| US Patent
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468474
(CHEMBL4293553 | US10968163, Compound 3d)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccc(Br)cc1)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(59,-19.53,;57.51,-19.13,;57.11,-17.65,;56.42,-20.22,;54.88,-20.22,;54.88,-21.76,;56.42,-21.76,;57.51,-22.85,;57.1,-24.34,;58.19,-25.43,;59.68,-25.03,;60.08,-23.53,;58.99,-22.45,;53.79,-22.85,;52.3,-22.45,;54.19,-24.34,;53.1,-25.43,;51.61,-25.03,;51.22,-23.54,;49.73,-23.14,;48.64,-24.23,;47.15,-23.83,;49.05,-25.72,;50.53,-26.11,;53.79,-19.13,;54.19,-17.65,;53.1,-16.56,;51.62,-16.96,;51.22,-18.46,;52.31,-19.54,)| Show InChI InChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22-,23-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468463
(CHEMBL4290535 | US10968163, Compound 3i)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccc(cc1)-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(47.28,-32.35,;45.8,-31.95,;45.4,-30.46,;44.71,-33.04,;43.17,-33.04,;43.17,-34.58,;44.71,-34.58,;45.8,-35.67,;45.39,-37.16,;46.48,-38.25,;47.97,-37.85,;48.36,-36.35,;47.27,-35.27,;42.08,-35.67,;40.59,-35.27,;42.48,-37.16,;41.39,-38.25,;39.9,-37.84,;38.81,-38.93,;39.21,-40.42,;40.71,-40.81,;41.79,-39.72,;38.12,-41.51,;36.64,-41.1,;35.55,-42.19,;35.95,-43.68,;37.45,-44.07,;38.53,-42.98,;42.08,-31.95,;42.48,-30.47,;41.39,-29.38,;39.9,-29.78,;39.51,-31.28,;40.6,-32.36,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(22-12-6-2-7-13-22)28(26(27)23-14-8-3-9-15-23)30(33)34-24-18-16-21(17-19-24)20-10-4-1-5-11-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489714
(US10968163, Compound 3l)Show SMILES [O-]C(=O)C1C(C(C1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |wU:16.17,wD:21.24,(-8.34,-3.1,;-7.57,-1.77,;-8.34,-.43,;-6.03,-1.77,;-4.94,-.68,;-3.86,-1.77,;-4.94,-2.85,;-4.94,-4.39,;-3.61,-5.16,;-3.61,-6.7,;-4.94,-7.47,;-6.28,-6.7,;-6.28,-5.16,;-2.32,-1.77,;-1.55,-3.1,;-1.55,-.43,;-.01,-.43,;.76,-1.77,;2.3,-1.77,;3.07,-.43,;2.3,.9,;.76,.9,;-.01,2.24,;-1.55,2.24,;-2.32,3.57,;-1.55,4.9,;-.01,4.9,;.76,3.57,;-4.94,.86,;-6.28,1.63,;-6.28,3.17,;-4.94,3.94,;-3.61,3.17,;-3.61,1.63,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/p-1/t23-,24+,25?,26?,27?,28?/m0/s1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468443
(CHEMBL4287414 | US10968163, Compound 4b | US202303...)Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)| Show InChI InChI=1S/C30H26O6/c1-34-22-15-7-5-13-20(22)25-27(29(31)32)26(21-14-6-8-16-23(21)35-2)28(25)30(33)36-24-17-9-11-18-10-3-4-12-19(18)24/h3-17,25-28H,1-2H3,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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| US Patent
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468458
(CHEMBL4285313 | US10968163, Compound 3b)Show SMILES COc1ccc(COC(=O)[C@H]2[C@H]([C@@H]([C@@H]2c2ccccc2)C(O)=O)c2ccccc2)cc1 |r,wU:11.24,10.9,wD:12.21,13.14,(16.05,-22.87,;16.45,-24.35,;17.94,-24.75,;19.03,-23.66,;20.51,-24.06,;20.91,-25.55,;22.39,-25.95,;23.48,-24.86,;23.08,-23.37,;21.6,-22.97,;24.17,-22.28,;24.17,-20.74,;25.71,-20.74,;25.71,-22.28,;26.8,-23.37,;26.4,-24.86,;27.49,-25.95,;28.97,-25.55,;29.37,-24.05,;28.28,-22.97,;26.8,-19.65,;28.29,-20.05,;26.4,-18.17,;23.08,-19.65,;23.49,-18.17,;22.4,-17.08,;20.91,-17.48,;20.51,-18.98,;21.6,-20.06,;19.83,-26.64,;18.34,-26.24,)| Show InChI InChI=1S/C26H24O5/c1-30-20-14-12-17(13-15-20)16-31-26(29)24-21(18-8-4-2-5-9-18)23(25(27)28)22(24)19-10-6-3-7-11-19/h2-15,21-24H,16H2,1H3,(H,27,28)/t21-,22-,23-,24-/m0/s1 | PDB
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489698
(US10968163, Compound 3 | US10968163, Compound 3-A)Show SMILES [O-]C(=O)C1C(C(C1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |(1.55,-7.27,;2.32,-5.93,;1.55,-4.6,;3.86,-5.93,;4.94,-4.85,;6.03,-5.93,;4.94,-7.02,;4.94,-8.56,;6.28,-9.33,;6.28,-10.87,;4.94,-11.64,;3.61,-10.87,;3.61,-9.33,;7.57,-5.93,;8.34,-4.6,;8.34,-7.27,;9.88,-7.27,;10.65,-8.6,;12.19,-8.6,;12.96,-9.94,;12.19,-11.27,;10.65,-11.27,;9.88,-9.94,;4.94,-3.31,;3.61,-2.54,;3.61,-1,;4.94,-.23,;6.28,-1,;6.28,-2.54,)| Show InChI InChI=1S/C25H22O4/c26-24(27)22-20(18-12-6-2-7-13-18)23(21(22)19-14-8-3-9-15-19)25(28)29-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,26,27)/p-1 | PDB
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UniChem
| US Patent
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468468
(CHEMBL4282121 | US10968163, Compound 3t)Show SMILES CCOCCOCCOCCn1cc(nn1)-c1cccc(OC(=O)[C@H]2[C@H]([C@@H]([C@@H]2c2ccccc2)C(O)=O)c2ccccc2)c1 |r,wU:25.39,24.24,wD:26.36,27.29,(61.34,-8.29,;62.78,-7.74,;63.97,-8.72,;65.41,-8.18,;66.6,-9.15,;68.04,-8.61,;69.24,-9.58,;70.68,-9.04,;71.87,-10.02,;71.62,-11.54,;72.81,-12.52,;74.25,-11.97,;75.54,-12.82,;76.74,-11.85,;76.2,-10.42,;74.66,-10.49,;78.23,-12.26,;78.62,-13.75,;80.1,-14.15,;81.2,-13.07,;80.8,-11.58,;81.89,-10.49,;81.49,-9.01,;80,-8.61,;82.58,-7.92,;82.58,-6.38,;84.12,-6.38,;84.12,-7.92,;85.21,-9.01,;84.8,-10.49,;85.89,-11.58,;87.38,-11.18,;87.77,-9.69,;86.68,-8.61,;85.21,-5.29,;86.69,-5.69,;84.81,-3.8,;81.49,-5.29,;81.89,-3.81,;80.8,-2.72,;79.31,-3.12,;78.92,-4.61,;80.01,-5.7,;79.31,-11.19,)| Show InChI InChI=1S/C34H37N3O7/c1-2-41-18-19-43-21-20-42-17-16-37-23-28(35-36-37)26-14-9-15-27(22-26)44-34(40)32-29(24-10-5-3-6-11-24)31(33(38)39)30(32)25-12-7-4-8-13-25/h3-15,22-23,29-32H,2,16-21H2,1H3,(H,38,39)/t29-,30-,31-,32-/m0/s1 | PDB
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| PC cid
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UniChem
| US Patent
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468472
(CHEMBL4281708 | US10968163, Compound 3m)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC1Cc2ccccc2C1)c1ccccc1 |r,wU:4.28,5.14,wD:3.2,6.7,(52.65,-49.29,;51.16,-48.89,;50.76,-47.4,;50.07,-49.98,;48.53,-49.98,;48.53,-51.52,;50.07,-51.52,;51.16,-52.6,;50.75,-54.09,;51.84,-55.18,;53.33,-54.78,;53.73,-53.29,;52.64,-52.2,;47.44,-52.6,;45.95,-52.21,;47.84,-54.09,;46.75,-55.18,;45.23,-54.94,;44.54,-56.31,;43.06,-56.71,;42.65,-58.19,;43.75,-59.28,;45.22,-58.88,;45.62,-57.4,;46.99,-56.71,;47.44,-48.89,;47.84,-47.41,;46.75,-46.32,;45.27,-46.72,;44.87,-48.21,;45.96,-49.29,)| Show InChI InChI=1S/C27H24O4/c28-26(29)24-22(17-9-3-1-4-10-17)25(23(24)18-11-5-2-6-12-18)27(30)31-21-15-19-13-7-8-14-20(19)16-21/h1-14,21-25H,15-16H2,(H,28,29)/t22-,23-,24-,25-/m0/s1 | PDB
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UniChem
| US Patent
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489726
(US10968163, Compound 3s)Show SMILES [O-]C(=O)C1C(C(C1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |(-.73,-7.04,;.04,-5.71,;-.73,-4.38,;1.58,-5.71,;2.67,-4.62,;3.76,-5.71,;2.67,-6.8,;2.67,-8.34,;4,-9.11,;4,-10.65,;2.67,-11.42,;1.33,-10.65,;1.33,-9.11,;5.3,-5.71,;6.07,-7.04,;6.07,-4.38,;7.61,-4.38,;8.38,-3.04,;9.92,-3.04,;10.69,-4.38,;9.92,-5.71,;8.38,-5.71,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,)| Show InChI InChI=1S/C24H26O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-2,4-7,10-13,18-22H,3,8-9,14-15H2,(H,25,26)/p-1 | PDB
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UniChem
| US Patent
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468462
(CHEMBL4287117 | US10968163, Compound 3g | US202303...)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489706
(US10968163, Compound 3f)Show SMILES OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |r,wU:6.7,5.14,wD:4.24,3.2,(-2.75,3.69,;-3.15,2.2,;-4.63,1.81,;-2.06,1.12,;-2.06,-.42,;-.52,-.42,;-.52,1.12,;.57,2.2,;2.06,1.81,;3.15,2.89,;2.75,4.38,;1.26,4.78,;.17,3.69,;.57,-1.51,;.17,-3,;2.06,-1.12,;3.15,-2.2,;2.75,-3.69,;3.84,-4.78,;5.33,-4.38,;5.72,-2.89,;4.63,-1.81,;-3.15,-1.51,;-4.63,-1.12,;-5.72,-2.2,;-5.33,-3.69,;-3.84,-4.09,;-2.75,-3,)| Show InChI InChI=1S/C24H26O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-2,4-7,10-13,18-22H,3,8-9,14-15H2,(H,25,26)/t19-,20-,21-,22-/m1/s1 | PDB
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489701
(US10968163, Compound 3a)Show SMILES OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |r,wU:6.7,5.14,wD:4.25,3.2,(-3.69,3.35,;-4.09,1.86,;-5.58,1.46,;-3,.77,;-3,-.77,;-1.46,-.77,;-1.46,.77,;-.37,1.86,;1.12,1.46,;2.2,2.55,;1.81,4.04,;.32,4.44,;-.77,3.35,;-.37,-1.86,;-.77,-3.35,;1.12,-1.46,;2.2,-2.55,;3.69,-2.15,;4.78,-3.24,;6.27,-2.84,;6.67,-1.35,;5.58,-.26,;4.09,-.66,;-4.09,-1.86,;-5.58,-1.46,;-6.67,-2.55,;-6.27,-4.04,;-4.78,-4.44,;-3.69,-3.35,)| Show InChI InChI=1S/C25H22O4/c26-24(27)22-20(18-12-6-2-7-13-18)23(21(22)19-14-8-3-9-15-19)25(28)29-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,26,27)/t20-,21-,22-,23-/m1/s1 | PDB
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| US Patent
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468454
(CHEMBL4277947)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,21.24,wD:3.2,6.7,16.17,(39.12,-49.63,;37.64,-49.23,;37.24,-47.75,;36.55,-50.32,;35.01,-50.32,;35.01,-51.86,;36.55,-51.86,;37.64,-52.95,;37.23,-54.44,;38.32,-55.53,;39.81,-55.13,;40.2,-53.63,;39.11,-52.55,;33.92,-52.95,;32.43,-52.55,;34.32,-54.44,;33.23,-55.53,;31.74,-55.13,;30.65,-56.21,;31.04,-57.7,;32.53,-58.11,;33.63,-57.02,;35.12,-57.42,;35.51,-58.91,;36.99,-59.31,;38.08,-58.22,;37.68,-56.73,;36.2,-56.33,;33.92,-49.23,;34.32,-47.75,;33.23,-46.66,;31.74,-47.06,;31.35,-48.56,;32.44,-49.64,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25+,26+,27-,28-/m1/s1 | PDB
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| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489700
(US10968163, Compound 3-B)Show SMILES COc1ccc(COC(=O)C2C(C(C2c2ccccc2)C([O-])=O)c2ccccc2)cc1 |(14.5,-12.6,;12.96,-12.6,;12.19,-11.27,;12.96,-9.94,;12.19,-8.6,;10.65,-8.6,;9.88,-7.27,;8.34,-7.27,;7.57,-5.93,;8.34,-4.6,;6.03,-5.93,;4.94,-4.85,;3.86,-5.93,;4.94,-7.02,;4.94,-8.56,;6.28,-9.33,;6.28,-10.87,;4.94,-11.64,;3.61,-10.87,;3.61,-9.33,;2.32,-5.93,;1.55,-7.27,;1.55,-4.6,;4.94,-3.31,;3.61,-2.54,;3.61,-1,;4.94,-.23,;6.28,-1,;6.28,-2.54,;9.88,-9.94,;10.65,-11.27,)| Show InChI InChI=1S/C26H24O5/c1-30-20-14-12-17(13-15-20)16-31-26(29)24-21(18-8-4-2-5-9-18)23(25(27)28)22(24)19-10-6-3-7-11-19/h2-15,21-24H,16H2,1H3,(H,27,28)/p-1 | PDB
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| US Patent
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468436
(CHEMBL4295043 | US10968163, Compound 3h)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(29.04,-31.59,;27.56,-31.19,;27.16,-29.7,;26.47,-32.28,;24.93,-32.28,;24.93,-33.82,;26.47,-33.82,;27.56,-34.91,;27.15,-36.39,;28.24,-37.48,;29.73,-37.08,;30.12,-35.59,;29.03,-34.51,;23.84,-34.91,;22.35,-34.51,;24.24,-36.39,;23.15,-37.48,;23.55,-38.96,;22.47,-40.05,;20.97,-39.65,;20.57,-38.16,;21.66,-37.08,;19.09,-37.77,;18.7,-36.28,;17.21,-35.88,;16.12,-36.97,;16.52,-38.46,;18.01,-38.86,;23.84,-31.19,;24.24,-29.71,;23.15,-28.62,;21.66,-29.02,;21.27,-30.51,;22.36,-31.6,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-13-6-2-7-14-21)28(26(27)22-15-8-3-9-16-22)30(33)34-24-18-10-17-23(19-24)20-11-4-1-5-12-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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| US Patent
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468475
(CHEMBL4279887 | US10968163, Compound 3j)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1O)c1ccccc1 |r,wU:4.32,5.14,wD:3.2,6.7,(59.49,-31.47,;58.01,-31.07,;57.61,-29.58,;56.92,-32.16,;55.38,-32.16,;55.38,-33.7,;56.92,-33.7,;58.01,-34.79,;57.6,-36.28,;58.69,-37.37,;60.18,-36.97,;60.58,-35.47,;59.48,-34.39,;54.29,-34.79,;52.8,-34.39,;54.69,-36.28,;53.6,-37.37,;52.11,-36.96,;51.02,-38.05,;51.42,-39.54,;52.92,-39.93,;54,-38.84,;55.49,-39.24,;56.56,-38.14,;58.05,-38.53,;58.46,-40.02,;57.37,-41.11,;55.89,-40.72,;54.8,-41.81,;54.29,-31.07,;54.69,-29.59,;53.6,-28.5,;52.11,-28.9,;51.72,-30.4,;52.81,-31.48,)| Show InChI InChI=1S/C30H24O5/c31-23-17-9-7-15-21(23)22-16-8-10-18-24(22)35-30(34)28-25(19-11-3-1-4-12-19)27(29(32)33)26(28)20-13-5-2-6-14-20/h1-18,25-28,31H,(H,32,33)/t25-,26-,27-,28-/m0/s1 | PDB
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468442
(CHEMBL4276759 | US10968163, Compound 4a)Show SMILES COc1cc(ccc1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccc(O)c(OC)c1)C(O)=O |r,wU:9.9,12.14,wD:10.39,11.29,(2.99,-19.92,;4.08,-21,;5.57,-20.6,;6.66,-21.68,;8.14,-21.27,;8.54,-19.79,;7.45,-18.7,;5.96,-19.1,;4.87,-18.01,;9.22,-22.36,;10.77,-22.36,;10.77,-23.9,;9.22,-23.9,;8.14,-24.99,;6.65,-24.59,;8.53,-26.48,;7.45,-27.57,;5.96,-27.16,;4.87,-28.25,;5.27,-29.74,;6.77,-30.13,;7.17,-31.6,;8.65,-31.99,;9.72,-30.9,;9.32,-29.43,;7.85,-29.05,;11.85,-24.99,;11.45,-26.48,;12.54,-27.57,;14.03,-27.17,;15.12,-28.26,;14.42,-25.67,;15.91,-25.27,;17,-26.35,;13.33,-24.59,;11.85,-21.27,;13.34,-21.67,;11.46,-19.79,)| Show InChI InChI=1S/C30H26O8/c1-36-23-14-17(10-12-20(23)31)25-27(29(33)34)26(18-11-13-21(32)24(15-18)37-2)28(25)30(35)38-22-9-5-7-16-6-3-4-8-19(16)22/h3-15,25-28,31-32H,1-2H3,(H,33,34)/t25-,26-,27-,28-/m0/s1 | PDB
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468438
(CHEMBL4282959 | US10968163, Compound 3c)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccc(F)cc1)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(43.56,-20.06,;42.07,-19.66,;41.67,-18.17,;40.98,-20.75,;39.44,-20.75,;39.44,-22.29,;40.98,-22.29,;42.07,-23.38,;41.67,-24.87,;42.75,-25.96,;44.24,-25.56,;44.64,-24.06,;43.55,-22.98,;38.35,-23.38,;36.86,-22.98,;38.75,-24.87,;37.66,-25.96,;36.17,-25.56,;35.78,-24.07,;34.29,-23.67,;33.2,-24.76,;31.71,-24.36,;33.61,-26.25,;35.09,-26.64,;38.35,-19.66,;38.75,-18.18,;37.67,-17.09,;36.18,-17.49,;35.78,-18.99,;36.87,-20.07,)| Show InChI InChI=1S/C25H21FO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22-,23-/m0/s1 | PDB
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| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468439
(CHEMBL4293382 | US10968163, Compound 3p)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2c(cccc12)C#C)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(32.43,-5.23,;30.94,-4.83,;30.54,-3.34,;29.85,-5.92,;28.31,-5.92,;28.31,-7.46,;29.85,-7.46,;30.94,-8.55,;30.54,-10.04,;31.62,-11.12,;33.11,-10.73,;33.51,-9.23,;32.42,-8.15,;27.22,-8.55,;25.73,-8.15,;27.62,-10.04,;26.53,-11.12,;26.94,-12.61,;25.84,-13.69,;24.35,-13.29,;23.96,-11.8,;22.49,-11.4,;22.1,-9.93,;23.19,-8.85,;24.66,-9.25,;25.05,-10.73,;21.4,-12.49,;20.31,-13.58,;27.22,-4.83,;27.62,-3.35,;26.54,-2.26,;25.05,-2.66,;24.65,-4.16,;25.74,-5.24,)| Show InChI InChI=1S/C30H22O4/c1-2-19-15-9-17-23-22(19)16-10-18-24(23)34-30(33)28-25(20-11-5-3-6-12-20)27(29(31)32)26(28)21-13-7-4-8-14-21/h1,3-18,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489698
(US10968163, Compound 3 | US10968163, Compound 3-A)Show SMILES [O-]C(=O)C1C(C(C1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |(1.55,-7.27,;2.32,-5.93,;1.55,-4.6,;3.86,-5.93,;4.94,-4.85,;6.03,-5.93,;4.94,-7.02,;4.94,-8.56,;6.28,-9.33,;6.28,-10.87,;4.94,-11.64,;3.61,-10.87,;3.61,-9.33,;7.57,-5.93,;8.34,-4.6,;8.34,-7.27,;9.88,-7.27,;10.65,-8.6,;12.19,-8.6,;12.96,-9.94,;12.19,-11.27,;10.65,-11.27,;9.88,-9.94,;4.94,-3.31,;3.61,-2.54,;3.61,-1,;4.94,-.23,;6.28,-1,;6.28,-2.54,)| Show InChI InChI=1S/C25H22O4/c26-24(27)22-20(18-12-6-2-7-13-18)23(21(22)19-14-8-3-9-15-19)25(28)29-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,26,27)/p-1 | PDB
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM489725
(US10968163, Compound 3r)Show SMILES OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OCC(F)(F)F)c1ccccc1 |r,wU:6.7,5.14,wD:4.22,3.2,(-2.95,3.35,;-3.35,1.86,;-4.83,1.46,;-2.26,.77,;-2.26,-.77,;-.72,-.77,;-.72,.77,;.37,1.86,;1.86,1.46,;2.95,2.55,;2.55,4.04,;1.06,4.44,;-.03,3.35,;.37,-1.86,;-.03,-3.35,;1.86,-1.46,;2.95,-2.55,;2.55,-4.04,;1.06,-3.64,;4.04,-4.44,;2.15,-5.52,;-3.35,-1.86,;-4.83,-1.46,;-5.92,-2.55,;-5.52,-4.04,;-4.04,-4.44,;-2.95,-3.35,)| Show InChI InChI=1S/C20H17F3O4/c21-20(22,23)11-27-19(26)17-14(12-7-3-1-4-8-12)16(18(24)25)15(17)13-9-5-2-6-10-13/h1-10,14-17H,11H2,(H,24,25)/t14-,15-,16-,17-/m1/s1 | PDB
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US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635757
(US20230365488, Compound 1n)Show SMILES COc1ccccc1[C@@H]1[C@@H]([C@H](C1C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1OC)C(O)=O |r,wU:9.43,8.8,wD:10.34,(-7.36,.03,;-5.85,.35,;-5.37,1.81,;-6.41,2.95,;-5.93,4.42,;-4.42,4.74,;-3.39,3.59,;-3.87,2.13,;-2.84,.99,;-2.92,-.55,;-1.38,-.63,;-1.3,.9,;-.16,1.94,;-.48,3.44,;1.31,1.46,;2.45,2.49,;2.13,4,;3.28,5.03,;4.74,4.55,;5.06,3.04,;3.92,2.01,;4.24,.51,;3.09,-.52,;3.41,-2.03,;4.88,-2.5,;5.51,-3.91,;7.04,-3.75,;7.36,-2.24,;6.02,-1.47,;5.7,.03,;-.35,-1.78,;1.16,-1.46,;2.19,-2.6,;1.71,-4.07,;.2,-4.39,;-.83,-3.24,;-2.33,-3.56,;-2.81,-5.03,;-4.06,-1.58,;-5.53,-1.11,;-3.74,-3.09,)| | PDB
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Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635752
(US20230365488, Compound 1i)Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-3.6,-5.34,;-3.6,-3.8,;-4.94,-3.03,;-2.27,-3.03,;-.78,-3.43,;-.38,-1.94,;-1.87,-1.54,;-2.64,-.21,;-1.87,1.13,;-2.64,2.46,;-4.18,2.46,;-4.95,1.13,;-4.18,-.21,;.95,-1.17,;2.28,-1.94,;.95,.37,;2.28,1.14,;3.62,.37,;4.95,1.14,;4.95,2.68,;3.62,3.45,;2.28,2.68,;.95,3.45,;-.38,2.68,;-1.72,3.45,;-1.72,4.99,;-2.86,6.02,;-2.24,7.43,;-.7,7.27,;-.38,5.76,;.95,4.99,;-.01,-4.76,;-.78,-6.09,;-.01,-7.43,;1.53,-7.43,;2.3,-6.09,;1.53,-4.76,)| | PDB
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Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468465
(CHEMBL4288603 | US10968163, Compound 3l-A)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,16.17,wD:3.2,6.7,21.24,(26.3,-49.55,;24.81,-49.15,;24.41,-47.67,;23.72,-50.24,;22.18,-50.24,;22.18,-51.78,;23.72,-51.78,;24.81,-52.87,;24.41,-54.36,;25.49,-55.45,;26.98,-55.05,;27.38,-53.55,;26.29,-52.47,;21.09,-52.87,;19.61,-52.47,;21.49,-54.36,;20.4,-55.45,;18.91,-55.05,;17.83,-56.14,;18.22,-57.63,;19.71,-58.03,;20.8,-56.94,;22.29,-57.34,;22.68,-58.83,;24.17,-59.23,;25.26,-58.14,;24.86,-56.65,;23.37,-56.25,;21.09,-49.15,;21.5,-47.67,;20.41,-46.59,;18.92,-46.98,;18.52,-48.48,;19.61,-49.56,)| Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25-,26-,27-,28-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635764
(US20230365488, Compound 1u)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CCC(=O)Nc2c1)c1ccccc1 |r,wU:4.37,5.14,wD:3.2,6.7,(-5.67,-4.73,;-6.07,-3.24,;-7.56,-2.84,;-4.98,-2.15,;-3.44,-2.15,;-3.44,-.61,;-4.98,-.61,;-6.07,.48,;-5.67,1.97,;-6.76,3.05,;-8.25,2.66,;-8.65,1.17,;-7.56,.08,;-2.35,.48,;-.86,.08,;-2.75,1.97,;-1.66,3.05,;-2.06,4.54,;-.97,5.63,;.52,5.23,;.92,3.75,;-.17,2.66,;2.4,3.35,;2.8,1.86,;4.29,1.46,;5.38,2.55,;6.87,2.15,;7.95,3.24,;7.56,4.73,;8.65,5.82,;6.07,5.13,;4.98,4.04,;3.49,4.44,;-2.35,-3.24,;-2.75,-4.73,;-1.66,-5.82,;-.17,-5.42,;.23,-3.93,;-.86,-2.84,)| | PDB
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Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468452
(CHEMBL4283759 | US10968163, Compound 3e)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1I)c1ccccc1 |r,wU:4.25,5.14,wD:3.2,6.7,(72.92,-19.81,;71.43,-19.41,;71.03,-17.93,;70.34,-20.5,;68.8,-20.5,;68.8,-22.04,;70.34,-22.04,;71.43,-23.13,;71.03,-24.62,;72.11,-25.71,;73.6,-25.31,;74,-23.81,;72.91,-22.73,;67.71,-23.13,;66.22,-22.73,;68.11,-24.62,;67.02,-25.71,;67.42,-27.18,;66.34,-28.27,;64.85,-27.88,;64.45,-26.39,;65.54,-25.3,;65.14,-23.81,;67.71,-19.41,;68.11,-17.93,;67.03,-16.84,;65.54,-17.24,;65.14,-18.74,;66.23,-19.82,)| Show InChI InChI=1S/C24H19IO4/c25-17-13-7-8-14-18(17)29-24(28)22-19(15-9-3-1-4-10-15)21(23(26)27)20(22)16-11-5-2-6-12-16/h1-14,19-22H,(H,26,27)/t19-,20-,21-,22-/m0/s1 | PDB
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US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468462
(CHEMBL4287117 | US10968163, Compound 3g | US202303...)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468462
(CHEMBL4287117 | US10968163, Compound 3g | US202303...)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)| Show InChI InChI=1S/C30H24O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635790
(US20230365488, Compound 3g)Show SMILES OC(=O)[C@H]1[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r| | PDB
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More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468451
(CHEMBL4292072)Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30) | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of NBD-stearate from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468477
(CHEMBL4284051)Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,15.16,wD:9.39,10.30,20.23,(56.66,-23.87,;58.15,-23.46,;58.54,-21.98,;57.45,-20.89,;57.85,-19.4,;59.34,-19,;60.42,-20.09,;60.02,-21.57,;61.11,-22.66,;62.65,-22.66,;62.65,-24.2,;61.11,-24.2,;60.02,-25.29,;58.53,-24.89,;60.42,-26.77,;59.33,-27.86,;57.84,-27.46,;56.76,-28.54,;57.15,-30.03,;58.65,-30.42,;59.73,-29.34,;61.22,-29.73,;61.62,-31.22,;63.1,-31.61,;64.19,-30.52,;63.78,-29.03,;62.29,-28.64,;63.74,-25.29,;63.33,-26.77,;64.42,-27.86,;65.91,-27.46,;66.31,-25.97,;65.22,-24.89,;65.61,-23.4,;67.1,-22.99,;63.74,-21.57,;65.23,-21.97,;63.34,-20.08,)| Show InChI InChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29-,30-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468451
(CHEMBL4292072)Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30) | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468433
(CHEMBL4281879 | US20230365488, Compound 1x)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1 | PDB
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468433
(CHEMBL4281879 | US20230365488, Compound 1x)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468456
(CHEMBL4278244 | US10968163, Compound 3o)Show SMILES CC(=O)Nc1ccc2c(OC(=O)[C@H]3[C@H]([C@@H]([C@@H]3c3ccccc3)C(O)=O)c3ccccc3)cccc2c1 |r,wU:13.26,12.11,wD:14.23,15.16,(71.48,-50.09,;72.96,-50.49,;74.05,-49.4,;73.36,-51.98,;74.85,-52.38,;75.93,-51.3,;77.41,-51.7,;77.79,-53.18,;79.28,-53.57,;80.37,-52.48,;79.97,-50.99,;78.48,-50.6,;81.06,-49.91,;81.06,-48.37,;82.6,-48.37,;82.6,-49.91,;83.69,-50.99,;83.28,-52.48,;84.37,-53.57,;85.86,-53.17,;86.26,-51.68,;85.17,-50.59,;83.69,-47.28,;85.17,-47.67,;83.29,-45.79,;79.97,-47.28,;80.37,-45.8,;79.28,-44.71,;77.79,-45.11,;77.4,-46.6,;78.49,-47.68,;79.68,-55.05,;78.59,-56.14,;77.1,-55.74,;76.71,-54.25,;75.24,-53.85,)| Show InChI InChI=1S/C30H25NO5/c1-18(32)31-22-15-16-23-21(17-22)13-8-14-24(23)36-30(35)28-25(19-9-4-2-5-10-19)27(29(33)34)26(28)20-11-6-3-7-12-20/h2-17,25-28H,1H3,(H,31,32)(H,33,34)/t25-,26-,27-,28-/m0/s1 | PDB
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The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635771
(US20230365488, Compound 2b)Show SMILES OC(=O)C1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:4.33,5.14,wD:6.7,(-5.91,-3.3,;-4.37,-3.3,;-3.6,-4.63,;-3.6,-1.96,;-2.11,-1.57,;-2.51,-.08,;-4,-.48,;-5.33,.29,;-5.33,1.83,;-6.66,2.6,;-8,1.83,;-8,.29,;-6.66,-.48,;-1.74,1.26,;-2.51,2.59,;-.2,1.26,;.96,2.07,;2.45,1.67,;3.54,2.76,;3.14,4.25,;1.65,4.65,;.47,3.62,;-1.02,4.04,;-2.5,4.45,;5.02,2.36,;5.42,.87,;6.91,.48,;8,1.56,;7.6,3.05,;6.11,3.45,;-.78,-2.34,;-.78,-3.88,;.56,-4.65,;1.89,-3.88,;1.89,-2.34,;.56,-1.57,)| | PDB
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More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468441
(CHEMBL4290002)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |r,wU:4.24,5.14,wD:3.2,6.7,(55.04,-5.59,;53.55,-5.2,;53.15,-3.71,;52.46,-6.28,;50.92,-6.28,;50.92,-7.82,;52.46,-7.82,;53.55,-8.91,;53.15,-10.4,;54.23,-11.49,;55.72,-11.09,;56.12,-9.6,;55.03,-8.51,;49.83,-8.91,;48.34,-8.51,;50.23,-10.4,;49.14,-11.49,;49.55,-12.97,;48.45,-14.06,;46.96,-13.66,;46.57,-12.17,;47.66,-11.09,;49.83,-5.2,;50.23,-3.71,;49.15,-2.63,;47.66,-3.02,;47.26,-4.52,;48.35,-5.6,)| Show InChI InChI=1S/C24H26O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-2,4-7,10-13,18-22H,3,8-9,14-15H2,(H,25,26)/t19-,20-,21-,22-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468459
(CHEMBL4293131)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |r,wU:4.25,5.14,wD:3.2,6.7,(13.01,-19.81,;11.53,-19.41,;11.13,-17.93,;10.44,-20.5,;8.9,-20.5,;8.9,-22.04,;10.44,-22.04,;11.53,-23.13,;11.12,-24.62,;12.21,-25.71,;13.7,-25.31,;14.09,-23.81,;13,-22.73,;7.81,-23.13,;6.32,-22.73,;8.21,-24.62,;7.12,-25.71,;5.63,-25.31,;5.24,-23.82,;3.75,-23.42,;2.66,-24.51,;3.07,-26,;4.55,-26.39,;7.81,-19.41,;8.21,-17.93,;7.12,-16.84,;5.63,-17.24,;5.24,-18.74,;6.33,-19.82,)| Show InChI InChI=1S/C25H22O4/c26-24(27)22-20(18-12-6-2-7-13-18)23(21(22)19-14-8-3-9-15-19)25(28)29-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,26,27)/t20-,21-,22-,23-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468464
(CHEMBL4293939)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 |r,wU:4.27,5.14,wD:3.2,6.7,(78.81,-32.17,;77.33,-31.77,;76.93,-30.28,;76.24,-32.86,;74.7,-32.86,;74.7,-34.4,;76.24,-34.4,;77.33,-35.49,;76.92,-36.98,;78.01,-38.07,;79.5,-37.67,;79.89,-36.17,;78.8,-35.09,;73.61,-35.49,;72.12,-35.09,;74.01,-36.98,;72.92,-38.07,;71.43,-37.66,;70.34,-38.75,;68.86,-38.35,;70.74,-40.24,;69.65,-41.33,;72.24,-40.63,;73.32,-39.54,;74.81,-39.94,;73.61,-31.77,;74.01,-30.29,;72.92,-29.2,;71.43,-29.6,;71.04,-31.1,;72.13,-32.18,)| Show InChI InChI=1S/C24H17Cl3O4/c25-15-11-17(27)18(12-16(15)26)31-24(30)22-19(13-7-3-1-4-8-13)21(23(28)29)20(22)14-9-5-2-6-10-14/h1-12,19-22H,(H,28,29)/t19-,20-,21-,22-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468475
(CHEMBL4279887 | US10968163, Compound 3j)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1O)c1ccccc1 |r,wU:4.32,5.14,wD:3.2,6.7,(59.49,-31.47,;58.01,-31.07,;57.61,-29.58,;56.92,-32.16,;55.38,-32.16,;55.38,-33.7,;56.92,-33.7,;58.01,-34.79,;57.6,-36.28,;58.69,-37.37,;60.18,-36.97,;60.58,-35.47,;59.48,-34.39,;54.29,-34.79,;52.8,-34.39,;54.69,-36.28,;53.6,-37.37,;52.11,-36.96,;51.02,-38.05,;51.42,-39.54,;52.92,-39.93,;54,-38.84,;55.49,-39.24,;56.56,-38.14,;58.05,-38.53,;58.46,-40.02,;57.37,-41.11,;55.89,-40.72,;54.8,-41.81,;54.29,-31.07,;54.69,-29.59,;53.6,-28.5,;52.11,-28.9,;51.72,-30.4,;52.81,-31.48,)| Show InChI InChI=1S/C30H24O5/c31-23-17-9-7-15-21(23)22-16-8-10-18-24(22)35-30(34)28-25(19-11-3-1-4-12-19)27(29(32)33)26(28)20-13-5-2-6-14-20/h1-18,25-28,31H,(H,32,33)/t25-,26-,27-,28-/m0/s1 | PDB
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Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635749
(US20230365488, Compound 1f)Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CC(=O)Nc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-7.56,-3.35,;-7.56,-1.81,;-8.89,-1.04,;-6.23,-1.04,;-4.74,-1.44,;-4.34,.05,;-5.83,.45,;-6.6,1.78,;-5.83,3.12,;-6.6,4.45,;-8.14,4.45,;-8.91,3.12,;-8.14,1.78,;-3.01,.82,;-1.67,.05,;-3.01,2.36,;-1.67,3.13,;-1.67,4.67,;-.34,5.44,;1,4.67,;1,3.13,;-.34,2.36,;2.33,2.36,;2.33,.82,;3.66,.05,;5,.82,;6.46,.34,;7.37,1.59,;8.91,1.59,;6.46,2.84,;5,2.36,;3.66,3.13,;-3.97,-2.77,;-4.74,-4.11,;-3.97,-5.44,;-2.43,-5.44,;-1.66,-4.11,;-2.43,-2.77,)| | PDB
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Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635745
(US20230365488, Compound 1c)Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-6.79,-3.35,;-6.79,-1.81,;-8.12,-1.04,;-5.46,-1.04,;-3.97,-1.44,;-3.57,.05,;-5.06,.45,;-5.83,1.78,;-5.06,3.12,;-5.83,4.45,;-7.37,4.45,;-8.14,3.12,;-7.37,1.78,;-2.24,.82,;-.9,.05,;-2.24,2.36,;-.9,3.13,;-.9,4.67,;.43,5.44,;1.77,4.67,;1.77,3.13,;.43,2.36,;3.1,2.36,;3.1,.82,;4.43,.05,;5.77,.82,;7.23,.34,;8.14,1.59,;7.23,2.84,;5.77,2.36,;4.43,3.13,;-3.2,-2.77,;-3.97,-4.11,;-3.2,-5.44,;-1.66,-5.44,;-.89,-4.11,;-1.66,-2.77,)| | PDB
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Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468467
(CHEMBL4285544 | US10968163, Compound 3q)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc12)c1ccccc1 |r,wU:4.34,5.14,wD:3.2,6.7,(45.06,-3.75,;43.57,-3.35,;43.17,-1.87,;42.48,-4.44,;40.94,-4.44,;40.94,-5.99,;42.48,-5.99,;43.57,-7.08,;43.16,-8.56,;44.25,-9.65,;45.74,-9.26,;46.14,-7.76,;45.05,-6.68,;39.85,-7.08,;38.36,-6.68,;40.24,-8.56,;39.16,-9.65,;39.55,-11.14,;41,-11.69,;42.36,-11,;43.65,-11.83,;43.57,-13.37,;42.2,-14.06,;40.92,-13.23,;39.43,-13.63,;38.74,-14.99,;37.21,-15.08,;36.37,-13.79,;37.07,-12.42,;38.59,-12.34,;39.85,-3.35,;40.25,-1.87,;39.16,-.78,;37.67,-1.18,;37.27,-2.68,;38.36,-3.76,)| Show InChI InChI=1S/C32H26O4/c33-31(34)29-27(20-11-3-1-4-12-20)30(28(29)21-13-5-2-6-14-21)32(35)36-19-26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)26/h1-18,26-30H,19H2,(H,33,34)/t27-,28-,29-,30-/m0/s1 | PDB
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| US Patent
| 620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Research Foundation for the State University of New York
US Patent
| Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor... |
US Patent US10968163 (2021)
BindingDB Entry DOI: 10.7270/Q2ST7SZR |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635733
(US20230365488, Compound 1a)Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-5.6,-3.73,;-5.6,-2.19,;-6.94,-1.42,;-4.27,-1.42,;-2.78,-1.82,;-2.38,-.34,;-3.87,.06,;-4.64,1.4,;-3.87,2.73,;-4.64,4.06,;-6.18,4.06,;-6.95,2.73,;-6.18,1.4,;-1.05,.43,;.28,-.34,;-1.05,1.97,;.28,2.74,;1.62,1.97,;2.95,2.74,;2.95,4.28,;1.62,5.05,;.24,4.31,;-1.1,5.08,;-2.43,5.85,;4.28,1.97,;4.28,.43,;5.62,-.34,;6.95,.43,;6.95,1.97,;5.62,2.74,;-2.01,-3.16,;-2.78,-4.49,;-2.01,-5.82,;-.47,-5.82,;.3,-4.49,;-.47,-3.16,)| | PDB
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Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468443
(CHEMBL4287414 | US10968163, Compound 4b | US202303...)Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)| Show InChI InChI=1S/C30H26O6/c1-34-22-15-7-5-13-20(22)25-27(29(31)32)26(21-14-6-8-16-23(21)35-2)28(25)30(33)36-24-17-9-11-18-10-3-4-12-19(18)24/h3-17,25-28H,1-2H3,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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| Article
PubMed
| 670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay |
Eur J Med Chem 154: 233-252 (2018)
Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM50468443
(CHEMBL4287414 | US10968163, Compound 4b | US202303...)Show SMILES COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)| Show InChI InChI=1S/C30H26O6/c1-34-22-15-7-5-13-20(22)25-27(29(31)32)26(21-14-6-8-16-23(21)35-2)28(25)30(33)36-24-17-9-11-18-10-3-4-12-19(18)24/h3-17,25-28H,1-2H3,(H,31,32)/t25-,26-,27-,28-/m0/s1 | PDB
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More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635762
(US20230365488, Compound 1s)Show SMILES COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1ccccc1-c1ccc2OCCOc2c1)c1ccccc1OC)C(O)=O |r,wU:10.35,9.44,wD:11.13,(-4.43,-4.22,;-3.66,-2.89,;-2.12,-2.89,;-1.35,-4.22,;.19,-4.22,;.96,-2.89,;.19,-1.56,;-1.35,-1.56,;-2.12,-.22,;-3.6,.18,;-3.2,1.66,;-1.72,1.27,;-.38,2.04,;-.38,3.58,;.95,1.27,;2.28,2.04,;2.28,3.58,;3.62,4.35,;4.95,3.58,;4.95,2.04,;3.62,1.27,;3.62,-.27,;2.28,-1.04,;2.28,-2.58,;3.62,-3.35,;3.62,-4.89,;4.95,-5.66,;6.28,-4.89,;6.28,-3.35,;4.95,-2.58,;4.95,-1.04,;-3.97,3,;-5.51,3,;-6.28,4.33,;-5.51,5.66,;-3.97,5.66,;-3.2,4.33,;-1.66,4.33,;-.89,5.66,;-4.94,-.59,;-6.27,.18,;-4.94,-2.13,)| | PDB
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More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, brain
(Homo sapiens) | BDBM635786
(US20230365488, Compound 3c)Show SMILES OC(=O)[C@@H]1C([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:3.2,5.14,wD:6.7,(-4.94,-3.35,;-4.94,-1.81,;-6.27,-1.04,;-3.6,-1.04,;-2.12,-1.44,;-1.72,.05,;-3.2,.45,;-3.97,1.78,;-3.2,3.12,;-3.97,4.45,;-5.51,4.45,;-6.28,3.12,;-5.51,1.78,;-.38,.82,;-.38,2.36,;.95,.05,;2.28,.82,;3.62,.05,;3.62,-1.49,;4.95,-2.26,;6.28,-1.49,;6.28,.05,;4.95,.82,;4.95,2.36,;6.28,3.13,;6.28,4.67,;4.95,5.44,;3.62,4.67,;3.62,3.13,;-1.35,-2.77,;-2.12,-4.11,;-1.35,-5.44,;.19,-5.44,;.96,-4.11,;.19,-2.77,)| | PDB
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More data for this
Ligand-Target Pair | |
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