Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16739 | Target Info | |||
| Target Name | Lysine-specific histone demethylase 1 (LSD) | ||||
| Synonyms | Lysine-specific histone demethylase 1A; LSD1; KIAA0601; KDM1; Flavin-containing amine oxidase domain-containing protein 2; BRAF35-HDAC complex protein BHC110; AOF2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KDM1A | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-[3,5-Bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(N=C1)F)COC2=C(C=C(C=C2F)F)CCC=O | ||||
| InChI | 1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2 | ||||
| InChIKey | JDBPMPUNUPHSOJ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 163321756 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7VQS Crystal structure of LSD1 in complex with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | No | [1] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPGPPIPR 795 LFFAGEHTIR805 NYPATVHGAL815 LSGLREAGRI825 ADQFLGA
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| PDB ID: 7VQU Crystal structure of LSD1 in complex with compound S1427 | ||||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | No | [1] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEADITAEF478 LVKSKHRDLT 488 ALCKEYDELA498 ETQGKLEEKL508 QELEANPPSD518 VYLSSRDRQI528 LDWHFANLEF 538 ANATPLSTLS548 LKHWDQDDDF558 EFTGSHLTVR568 NGYSCVPVAL578 AEGLDIKLNT 588 AVRQVRYTAS598 GCEVIAVNTR608 STSQTFIYKC618 DAVLCTLPLG628 VLKQQPPAVQ 638 FVPPLPEWKT648 SAVQRMGFGN658 LNKVVLCFDR668 VFWDPSVNLF678 GHVGSTTASR 688 GELFLFWNLY698 KAPILLALVA708 GEAAGIMENI718 SDDVIVGRCL728 AILKGIFGSS 738 AVPQPKETVV748 SRWRADPWAR758 GSYSYVAAGS768 SGNDYDLMAQ778 PITPPIPRLF 797 FAGEHTIRNY807 PATVHGALLS817 GLREAGRIAD827 QFLGA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles. ACS Med Chem Lett. 2022 Apr 29;13(5):848-854. | ||||
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