Structure of PDB 5mhp Chain A Binding Site BS07 |
| >5mhp Chain A (length=768) Species: 9606 (Homo sapiens)
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WTNISGSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRC
GEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECP
AGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPT
KTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQ
PLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYS
EQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVG
DHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAI
IANLTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKP
CFFQGDHGFDNKVNSMQTVFVGYGPTFKYKTKVPPFENIELYNVMCDLLG
LKPAPNNGTHGSLNHLLRTFRPTMPEEVTRPNYPGIMYLQSDFDLGCTCT
EERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQAEV
SSVPDHLTSCVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEA
KYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYD
YDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVS
SFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKT
SRSYPEILTLKTYLHTYE |
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| Ligand ID | 7NB |
| InChI | InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 |
| InChIKey | REQQVBGILUTQNN-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6 | | OpenEye OEToolkits 2.0.6 | CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F |
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| Formula | C30 H33 F N8 O2 S |
| Name | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile |
| ChEMBL | CHEMBL3828074 |
| DrugBank | DB15403 |
| ZINC |
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| PDB chain | 5mhp Chain A Residue 920
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| PDB | 5mhp Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis. |
| Resolution | 2.43 Å |
Binding residue
(original residue number in PDB) | F211 L214 H252 W255 W261 F274 F275 Y307 |
Binding residue
(residue number reindexed from 1) | F153 L156 H194 W197 W203 F216 F217 Y249 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=15nM
PDBbind-CN: -logKd/Ki=7.82,Ki=15nM
BindingDB: IC50=300nM,Ki=15nM |
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| Enzyme Commision number |
3.1.4.39: alkylglycerophosphoethanolamine phosphodiesterase. |
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