Found 258 hits with Last Name = 'rizzo' and Initial = 'rc' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Reverse transcriptase/RNaseH
(Human immunodeficiency virus 1) | BDBM2483
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase (as per ref 8 in the article) |
Bioorg Med Chem Lett 11: 2799-802 (2001)
BindingDB Entry DOI: 10.7270/Q2J103P4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Reverse transcriptase/RNaseH
(Human immunodeficiency virus 1) | BDBM2483
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description
Effective concentration required against wild type HIV-1 reverse transcriptase (as per ref 6 in the article) |
Bioorg Med Chem Lett 11: 2799-802 (2001)
BindingDB Entry DOI: 10.7270/Q2J103P4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Reverse transcriptase/RNaseH
(Human immunodeficiency virus 1) | BDBM2483
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description
Binding affinity towards L100I mutant HIV-1 reverse transcriptase (as per ref 10 in the article) |
Bioorg Med Chem Lett 11: 2799-802 (2001)
BindingDB Entry DOI: 10.7270/Q2J103P4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Stromelysin-1
(Homo sapiens (Human)) | BDBM50076341
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1 Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California at San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of human stromelysin-1 (MMP-3) |
J Med Chem 47: 3065-74 (2004)
Article DOI: 10.1021/jm030570k
BindingDB Entry DOI: 10.7270/Q26M368W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50534918
(CHEMBL4474592)Show SMILES CSCC[C@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(N)CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C46H69N15O13S/c1-24(2)20-36(45(69)70)58-42(66)34(15-19-75-4)55-41(65)33(13-16-47)56-44(68)38(25(3)62)59-43(67)35(21-26-23-53-30-9-6-5-8-28(26)30)57-40(64)32(10-7-17-52-46(49)50)54-39(63)29(48)14-18-51-31-12-11-27(60(71)72)22-37(31)61(73)74/h5-6,8-9,11-12,22-25,29,32-36,38,51,53,62H,7,10,13-21,47-48H2,1-4H3,(H,54,63)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,67)(H,69,70)(H4,49,50,52)/t25-,29?,32+,33?,34+,35+,36+,38+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate |
Bioorg Med Chem 24: 4875-4889 (2016)
Article DOI: 10.1016/j.bmc.2016.07.031
BindingDB Entry DOI: 10.7270/Q2JH3QPJ |
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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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 5
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 180 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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 5
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 200 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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) | 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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 330 | 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 | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50534917
(CHEMBL1933864)Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30?,31-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate |
Bioorg Med Chem 24: 4875-4889 (2016)
Article DOI: 10.1016/j.bmc.2016.07.031
BindingDB Entry DOI: 10.7270/Q2JH3QPJ |
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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 350 | 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) | 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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 400 | 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 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, heart
(Homo sapiens (Human)) | 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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| 400 | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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) | 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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| 450 | 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 |
3D Structure (crystal) |
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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| 500 | 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) | 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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| 530 | 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) | 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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| 540 | 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) | 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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| 540 | 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 5
(Homo sapiens (Human)) | 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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| 550 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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, heart
(Homo sapiens (Human)) | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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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| 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 5
(Homo sapiens (Human)) | 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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| 680 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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, heart
(Homo sapiens (Human)) | 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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| 690 | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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, heart
(Homo sapiens (Human)) | 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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| 700 | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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 | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50076267
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r| Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1 | PDB
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| 700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain using SNAP-25 as substrate by LC/MS analysis |
Bioorg Med Chem 24: 4875-4889 (2016)
Article DOI: 10.1016/j.bmc.2016.07.031
BindingDB Entry DOI: 10.7270/Q2JH3QPJ |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50468471
(CHEMBL4289745)Show SMILES OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:3.2,4.29,wD:6.7,5.14,(72.23,-4.49,;70.74,-4.09,;70.35,-2.6,;69.65,-5.18,;69.65,-6.72,;68.11,-6.72,;68.11,-5.18,;67.03,-4.09,;67.43,-2.61,;66.34,-1.52,;64.85,-1.92,;64.46,-3.42,;65.55,-4.5,;67.03,-7.81,;67.42,-9.3,;65.54,-7.41,;64.45,-8.5,;62.97,-8.1,;61.88,-9.19,;62.28,-10.68,;63.78,-11.07,;64.18,-12.54,;65.65,-12.93,;66.73,-11.84,;66.33,-10.37,;64.85,-9.98,;70.74,-7.81,;70.34,-9.3,;71.43,-10.39,;72.92,-9.99,;73.31,-8.49,;72.22,-7.41,)| 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-/m1/s1 | PDB
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| 710 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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 | |
Stromelysin-1
(Homo sapiens (Human)) | BDBM50241372
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1 | PDB
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| MMDB
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| 710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California at San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of human stromelysin-1 (MMP-3) |
J Med Chem 47: 3065-74 (2004)
Article DOI: 10.1021/jm030570k
BindingDB Entry DOI: 10.7270/Q26M368W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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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| PC cid
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| Article
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| 740 | 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 5
(Homo sapiens (Human)) | 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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| PC cid
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| Article
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| 770 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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) | BDBM50468461
(CHEMBL4291624)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)C#C)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(88.13,-19.87,;86.64,-19.48,;86.24,-17.99,;85.55,-20.56,;84.01,-20.56,;84.01,-22.1,;85.55,-22.1,;86.64,-23.19,;86.24,-24.68,;87.33,-25.77,;88.82,-25.37,;89.21,-23.87,;88.12,-22.79,;82.93,-23.19,;81.44,-22.79,;83.32,-24.68,;82.24,-25.77,;80.75,-25.36,;79.66,-26.45,;80.06,-27.94,;81.56,-28.34,;82.64,-27.25,;81.96,-29.82,;82.36,-31.31,;82.93,-19.48,;83.33,-17.99,;82.24,-16.91,;80.75,-17.3,;80.36,-18.8,;81.45,-19.88,)| Show InChI InChI=1S/C26H20O4/c1-2-17-10-9-15-20(16-17)30-26(29)24-21(18-11-5-3-6-12-18)23(25(27)28)22(24)19-13-7-4-8-14-19/h1,3-16,21-24H,(H,27,28)/t21-,22-,23-,24-/m0/s1 | PDB
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| PC cid
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UniChem
| Article
PubMed
| 780 | 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 5
(Homo sapiens (Human)) | 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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| PDB
Article
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| 790 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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 5
(Homo sapiens (Human)) | 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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| 800 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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 5
(Homo sapiens (Human)) | 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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| 810 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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, heart
(Homo sapiens (Human)) | 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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| 820 | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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 5
(Homo sapiens (Human)) | 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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| PC cid
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| 850 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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 5
(Homo sapiens (Human)) | BDBM50468446
(CHEMBL4292323 | US10968163, Compound 4k)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc12)c1ccccc1Cl |r,wU:4.35,5.15,wD:3.2,6.7,(61.87,-38.23,;60.38,-37.83,;59.98,-36.34,;59.29,-38.92,;57.75,-38.92,;57.75,-40.46,;59.29,-40.46,;60.38,-41.55,;59.98,-43.04,;61.06,-44.13,;62.56,-43.73,;62.95,-42.24,;61.86,-41.15,;62.25,-39.66,;56.66,-41.55,;55.17,-41.15,;57.06,-43.04,;55.97,-44.13,;56.37,-45.62,;57.81,-46.17,;59.17,-45.48,;60.46,-46.3,;60.38,-47.85,;59.02,-48.54,;57.73,-47.71,;56.24,-48.11,;55.55,-49.47,;54.03,-49.56,;53.18,-48.27,;53.88,-46.9,;55.41,-46.82,;56.66,-37.83,;55.18,-38.24,;54.09,-37.16,;54.48,-35.66,;55.97,-35.26,;57.06,-36.35,;58.55,-35.96,)| Show InChI InChI=1S/C32H24Cl2O4/c33-25-15-7-5-13-22(25)27-29(31(35)36)28(23-14-6-8-16-26(23)34)30(27)32(37)38-17-24-20-11-3-1-9-18(20)19-10-2-4-12-21(19)24/h1-16,24,27-30H,17H2,(H,35,36)/t27-,28-,29-,30-/m0/s1 | PDB
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| 890 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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) | BDBM50468471
(CHEMBL4289745)Show SMILES OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:3.2,4.29,wD:6.7,5.14,(72.23,-4.49,;70.74,-4.09,;70.35,-2.6,;69.65,-5.18,;69.65,-6.72,;68.11,-6.72,;68.11,-5.18,;67.03,-4.09,;67.43,-2.61,;66.34,-1.52,;64.85,-1.92,;64.46,-3.42,;65.55,-4.5,;67.03,-7.81,;67.42,-9.3,;65.54,-7.41,;64.45,-8.5,;62.97,-8.1,;61.88,-9.19,;62.28,-10.68,;63.78,-11.07,;64.18,-12.54,;65.65,-12.93,;66.73,-11.84,;66.33,-10.37,;64.85,-9.98,;70.74,-7.81,;70.34,-9.3,;71.43,-10.39,;72.92,-9.99,;73.31,-8.49,;72.22,-7.41,)| 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-/m1/s1 | PDB
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| 890 | 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 5
(Homo sapiens (Human)) | BDBM50468461
(CHEMBL4291624)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)C#C)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(88.13,-19.87,;86.64,-19.48,;86.24,-17.99,;85.55,-20.56,;84.01,-20.56,;84.01,-22.1,;85.55,-22.1,;86.64,-23.19,;86.24,-24.68,;87.33,-25.77,;88.82,-25.37,;89.21,-23.87,;88.12,-22.79,;82.93,-23.19,;81.44,-22.79,;83.32,-24.68,;82.24,-25.77,;80.75,-25.36,;79.66,-26.45,;80.06,-27.94,;81.56,-28.34,;82.64,-27.25,;81.96,-29.82,;82.36,-31.31,;82.93,-19.48,;83.33,-17.99,;82.24,-16.91,;80.75,-17.3,;80.36,-18.8,;81.45,-19.88,)| Show InChI InChI=1S/C26H20O4/c1-2-17-10-9-15-20(16-17)30-26(29)24-21(18-11-5-3-6-12-18)23(25(27)28)22(24)19-13-7-4-8-14-19/h1,3-16,21-24H,(H,27,28)/t21-,22-,23-,24-/m0/s1 | PDB
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| PC cid
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| 890 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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 5
(Homo sapiens (Human)) | 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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| 900 | 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 NBD-stearate from recombinant human N-terminal His-tagged FABP5 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) | 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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| PC cid
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| Article
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| 940 | 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 5
(Homo sapiens (Human)) | 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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| 970 | 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 DAUDA from recombinant human N-terminal His-tagged FABP5 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) | 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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.03E+3 | 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) | 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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.06E+3 | 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) | BDBM50468473
(CHEMBL4276753)Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccc(O)cc1)C(=O)Oc1cccc2ccccc12)c1ccc(O)cc1 |r,wU:4.30,5.15,wD:3.2,6.7,(52.68,-21.81,;51.19,-21.41,;50.79,-19.93,;50.1,-22.5,;48.56,-22.5,;48.56,-24.04,;50.1,-24.04,;51.19,-25.13,;50.79,-26.62,;51.87,-27.71,;53.36,-27.31,;54.45,-28.4,;53.76,-25.81,;52.67,-24.73,;47.47,-25.13,;45.99,-24.73,;47.87,-26.62,;46.78,-27.71,;45.3,-27.3,;44.21,-28.39,;44.61,-29.88,;46.1,-30.27,;46.5,-31.74,;47.98,-32.14,;49.06,-31.04,;48.66,-29.57,;47.19,-29.19,;47.47,-21.41,;47.87,-19.93,;46.79,-18.85,;45.3,-19.24,;44.21,-18.16,;44.9,-20.74,;45.99,-21.82,)| Show InChI InChI=1S/C28H22O6/c29-19-12-8-17(9-13-19)23-25(27(31)32)24(18-10-14-20(30)15-11-18)26(23)28(33)34-22-7-3-5-16-4-1-2-6-21(16)22/h1-15,23-26,29-30H,(H,31,32)/t23-,24-,25-,26-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.06E+3 | 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, heart
(Homo sapiens (Human)) | 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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.06E+3 | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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) | 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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.12E+3 | 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) | 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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.14E+3 | 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, heart
(Homo sapiens (Human)) | 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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.18E+3 | 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 DAUDA from recombinant human N-terminal His-tagged FABP3 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 | |
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