Structure of PDB 6trx Chain A Binding Site BS01 |
>6trx Chain A (length=843) Species: 9606 (Homo sapiens)
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LEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSD RIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQYSREEEL LRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRP NLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHN ELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYE ENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEG RIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQI VLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFH VFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDF KCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYV VSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSS PEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPH DLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDN RGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGW SYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQ GYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKP YDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKV |
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Ligand ID | 9XH |
InChI | InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1 |
InChIKey | ZKIQFLSGMMYCGS-SANMLTNESA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4 | CACTVS 3.385 | N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4 | OpenEye OEToolkits 2.0.6 | c1ccc2c(c1)CN(C2)C(=O)C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N | OpenEye OEToolkits 2.0.6 | c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N |
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Formula | C29 H30 F2 N4 O2 |
Name | (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione |
ChEMBL | CHEMBL1814633 |
DrugBank | |
ZINC | ZINC000014949370
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PDB chain | 6trx Chain A Residue 902
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