Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87686 | Target Info | |||
| Target Name | Histone-lysine N-methyltransferase (HLNM) | ||||
| Synonyms | Lysine N-methyltransferase 4; KMT4; KIAA1814; Histone-lysine N-methyltransferase, H3 lysine-79 specific; Histone H3-K79 methyltransferase; H3-K79-HMTase; DOT1-like protein | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | DOT1L | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N~6~-(2,6-Dichlorophenyl)-N~6~-(Pent-2-Yn-1-Yl)quinoline-4,6-Diamine | Ligand Info | |||
| Canonical SMILES | CCC#CCN(C1=CC2=C(C=CN=C2C=C1)N)C3=C(C=CC=C3Cl)Cl | ||||
| InChI | 1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24) | ||||
| InChIKey | XBWBLXQDIZDDLL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 124222435 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5MW3 Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine] | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [1] |
| PDB Sequence |
LELRLKSPVG
14 AEPAVYPWPL24 PVYDKHHDAA34 HEIIETIRWV44 CEEIPDLKLA54 MENYVLIDYD 64 TKSFESMQRL74 CDKYNRAIDS84 IHQLWKGTNT100 RPSTGLLRHI110 LQQVYNHSVT 120 DPEKLNNYEP130 FSPEVYGETS140 FDLVAQMIDE150 IKMTDDDLFV160 DLGSGVGQVV 170 LQVAAATNCK180 HHYGVEKADI190 PAKYAETMDR200 EFRKWMKWYG210 KKHAEYTLER 220 GDFLSEEWRE230 RIANTSVIFV240 NNFAFGPEVD250 HQLKERFANM260 KEGGRIVSSK 270 PFAPLNFRIN280 SRNLSDIGTI290 MRVVELSPLK300 SWTGKPVSYY313 LHTIDRTILE 323 NYFSSLKNP
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| PDB ID: 5MVS Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | ||||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [1] |
| PDB Sequence |
LELRLKSPVG
14 AEPAVYPWPL24 PVYDKHHDAA34 HEIIETIRWV44 CEEIPDLKLA54 MENYVLIDYD 64 TKSFESMQRL74 CDKYNRAIDS84 IHQLWKGTNT100 RPSTGLLRHI110 LQQVYNHSVT 120 DPEKLNNYEP130 FSPEVYGETS140 FDLVAQMIDE150 IKMTDDDLFV160 DLGSGVGQVV 170 LQVAAATNCK180 HHYGVEKADI190 PAKYAETMDR200 EFRKWMKWYG210 KKHAEYTLER 220 GDFLSEEWRE230 RIANTSVIFV240 NNFAFGPEVD250 HQLKERFANM260 KEGGRIVSSK 270 PFAPLNFRIN280 SRNLSDIGTI290 MRVVELSPLK300 GSWTGKPVSY312 YLHTIDRTIL 322 ENYFSSLKNP332
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett. 2017 Feb 14;8(3):338-343. | ||||
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