Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07604"

Predicate	Value (sorted: none)
drugbank:description	" experimental This compound belongs to the isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring. Isoindoles and Derivatives Organic Compounds Heterocyclic Compounds Isoindoles and Derivatives Indoles Pyrrolizines Benzene and Substituted Derivatives Pyrrolidines Pyrroles Pyrrolines Ketones Tertiary Amines Polyamines Enolates Acetals Isoindlines pyrrolizine benzene pyrrole pyrrolidine pyrroline ketone tertiary amine acetal enolate polyamine amine carbonyl group organonitrogen compound logP 2.47 ALOGPS logS -3.3 ALOGPS Water Solubility 1.69e-01 g/l ALOGPS logP 3.08 ChemAxon IUPAC Name (2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one ChemAxon Traditional IUPAC Name (2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one ChemAxon Molecular Weight 336.3844 ChemAxon Monoisotopic Weight 336.147392516 ChemAxon SMILES [H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(O)=C(C(C)=O)C1=O)C2(C)C)=CC=C3 ChemAxon Molecular Formula C20H20N2O3 ChemAxon InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1 ChemAxon InChIKey InChIKey=RLOAZVAJNNPPDI-DQYPLSBCSA-N ChemAxon Polar Surface Area (PSA) 73.4 ChemAxon Refractivity 104 ChemAxon Polarizability 36.18 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.56 ChemAxon pKa (strongest basic) 2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 65261 PubChem Substance 99444075 ChemSpider 58753 PDB CZA BE0003888 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 Inorganic ion transport and metabolism This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction ATP2A1 16p12.1 Endoplasmic reticulum membrane 49-69 90-110 254-273 296-313 758-777 788-808 829-851 898-917 931-949 965-985 4.8 110251.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:811 GeneCards ATP2A1 GenBank Gene Database AK291314 GenBank Protein Database 158256064 UniProtKB O14983 UniProt Accession AT2A1_HUMAN Calcium pump 1 Calcium-transporting ATPase sarcoplasmic reticulum type, fast twitch skeletal muscle isoform Endoplasmic reticulum class 1/2 Ca(2+) ATPase SERCA1 SR Ca(2+)-ATPase 1 >Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 MEAAHAKTTEECLAYFGVSETTGLTPDQVKRNLEKYGLNELPAEEGKTLWELVIEQFEDL LVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALK EYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILAIKSTTLRVDQSIL TGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVGTEIGKIRDQMA ATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWFRGAIYYFKIAV ALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQ MSVCKMFIIDKVDGDICLLNEFSITGSTYAPEGEVLKNDKPVRPGQYDGLVELATICALC NDSSLDFNEAKGVYEKVGEATETALTTLVEKMNVFNTDVRSLSKVERANACNSVIRQLMK KEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPLTGP VKEKIMAVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSARFLEYETDLTFVGVVGML DPPRKEVTGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDD LPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAM GSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAA LGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAI GGYVGAATVGAAAWWFLYAEDGPHVNYSQLTHFMQCTEDNTHFEGIDCEVFEAPEPMTMA LSVLVTIEMCNALNSLSENQSLLRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLR ALDLTQWLMVLKISLPVIGLDEILKFVARNYLEDPEDERRK >2985 bp ATGGAGGCCGCTCATGCTAAAACCACGGAGGAATGTTTGGCCTATTTTGGGGTGAGTGAG ACCACGGGCCTCACCCCGGACCAAGTTAAGCGGAATCTGGAGAAATACGGCCTCAATGAG CTCCCTGCTGAGGAAGGGAAGACCCTGTGGGAGCTGGTGATAGAGCAGTTTGAAGACCTC CTGGTGCGGATTCTCCTCCTGGCCGCATGCATTTCCTTCGTGCTGGCCTGGTTTGAGGAA GGTGAAGAGACCATCACTGCCTTTGTTGAACCCTTTGTCATCCTCTTGATCCTCATTGCC AATGCCATCGTGGGGGTTTGGCAGGAGCGGAACGCAGAGAACGCCATCGAGGCCCTGAAG GAGTATGAGCCAGAGATGGGGAAGGTCTACCGGGCTGACCGCAAGTCAGTGCAAAGGATC AAGGCTCGGGACATCGTCCCTGGGGACATCGTGGAGGTGGCTGTGGGGGACAAAGTCCCT GCAGACATCCGAATCCTCGCCATCAAATCCACCACGCTGCGGGTTGACCAGTCCATCCTG ACAGGCGAGTCTGTATCTGTCATCAAACACACGGAGCCCGTTCCTGACCCCCGAGCTGTC AACCAGGACAAGAAGAACATGCTTTTCTCGGGCACCAACATTGCAGCCGGCAAGGCCTTG GGCATCGTGGCCACCACTGGTGTGGGCACCGAGATTGGGAAGATCCGAGACCAAATGGCT GCCACAGAACAGGACAAGACCCCCTTGCAGCAGAAGCTGGATGAGTTTGGGGAGCAGCTC TCCAAGGTCATCTCCCTCATCTGTGTGGCTGTCTGGCTTATCAACATTGGCCACTTCAAC GACCCCGTCCATGGGGGCTCCTGGTTCCGCGGGGCCATCTACTACTTTAAGATTGCCGTG GCCTTGGCTGTGGCTGCCATCCCCGAAGGTCTTCCTGCAGTCATCACCACCTGCCTGGCC CTGGGTACCCGTCGGATGGCAAAGAAGAATGCCATTGTAAGAAGCTTGCCCTCCGTAGAG ACCCTGGGCTGCACCTCTGTCATCTGTTCCGACAAGACAGGCACCCTCACCACCAACCAG ATGTCTGTCTGCAAGATGTTTATCATTGACAAGGTGGATGGGGACATCTGCCTCCTGAAT GAGTTCTCCATCACCGGCTCCACTTACGCTCCAGAGGGAGAGGTCTTGAAGAATGATAAG CCAGTCCGGCCAGGGCAGTATGACGGGCTGGTGGAGCTGGCCACCATCTGTGCCCTCTGC AATGACTCCTCCTTGGACTTCAACGAGGCCAAAGGTGTCTATGAGAAGGTCGGCGAGGCC ACCGAGACAGCACTCACCACCCTGGTGGAGAAGATGAATGTGTTCAACACGGATGTGAGA AGCCTCTCGAAGGTGGAGAGAGCCAACGCCTGCAACTCGGTGATCCGCCAGCTAATGAAG AAGGAATTCACCCTGGAGTTCTCCCGAGACAGAAAGTCCATGTCTGTCTATTGCTCCCCA GCCAAATCTTCCCGGGCTGCTGTGGGCAACAAGATGTTTGTCAAGGGTGCCCCTGAGGGC GTCATCGACCGCTGTAACTATGTGCGAGTTGGCACCACCCGGGTGCCACTGACGGGGCCG GTGAAGGAAAAGATCATGGCGGTGATCAAGGAGTGGGGCACTGGCCGGGACACCCTGCGC TGCTTGGCCCTGGCCACCCGGGACACCCCCCCGAAGCGAGAGGAAATGGTCCTGGATGAC TCTGCCAGGTTCCTGGAGTATGAGACGGACCTGACATTCGTGGGTGTAGTGGGCATGCTG GACCCTCCGCGCAAGGAGGTCACGGGCTCCATCCAGCTGTGCCGTGACGCCGGGATCCGG GTGATCATGATCACTGGGGACAACAAGGGCACAGCCATTGCCATCTGCCGGCGAATTGGC ATCTTTGGGGAGAACGAGGAGGTGGCCGATCGCGCCTACACGGGCCGAGAGTTCGACGAC CTGCCCCTGGCTGAACAGCGGGAAGCCTGCCGACGTGCCTGCTGCTTCGCCCGTGTGGAG CCCTCGCACAAGTCCAAGATTGTGGAGTACCTGCAGTCCTACGATGAGATCACAGCCATG ACAGGTGATGGCGTCAATGACGCCCCTGCCCTGAAGAAGGCTGAGATTGGCATTGCCATG GGATCTGGCACTGCCGTGGCCAAGACTGCCTCTGAGATGGTGCTGGCTGACGACAACTTC TCCACCATCGTAGCTGCTGTGGAGGAGGGCCGCGCCATCTACAACAACATGAAGCAGTTC ATCCGCTACCTCATTTCCTCCAACGTGGGCGAGGTGGTCTGTATCTTCCTGACCGCTGCC CTGGGGCTGCCTGAGGCCCTGATCCCGGTGCAGCTGCTATGGGTGAACTTGGTGACCGAC GGGCTCCCAGCCACAGCCCTGGGCTTCAACCCACCAGACCTGGACATCATGGACCGCCCC CCCCGGAGCCCCAAGGAGCCCCTCATCAGTGGCTGGCTCTTCTTCCGCTACATGGCAATC GGGGGCTATGTGGGTGCAGCCACCGTGGGAGCAGCTGCCTGGTGGTTCCTGTACGCTGAG GATGGGCCTCATGTCAACTACAGCCAGCTGACTCACTTCATGCAGTGCACCGAGGACAAC ACCCACTTTGAGGGCATAGACTGTGAGGTCTTCGAGGCCCCCGAGCCCATGACCATGGCC CTGTCCGTGCTGGTGACCATCGAGATGTGCAATGCACTGAACAGCCTGTCCGAGAACCAG TCCCTGCTGCGGATGCCACCCTGGGTGAACATCTGGCTGCTGGGCTCCATCTGCCTCTCC ATGTCCCTGCACTTCCTCATCCTCTATGTTGACCCCCTGCCGATGATCTTCAAGCTCCGG GCCCTGGACCTCACCCAGTGGCTCATGGTCCTCAAGATCTCACTGCCAGTCATTGGGCTC GACGAAATCCTCAAGTTCGTTGCTCGGAACTACCTAGAGGGATAA PF00689 Cation_ATPase_C PF00690 Cation_ATPase_N PF00122 E1-E2_ATPase PF00702 Hydrolase component intrinsic to membrane component integral to membrane component membrane component cell function ATPase activity, coupled to transmembrane movement of ions, phosphorylative mechanism function hydrolase activity function di-, tri-valent inorganic cation transporter activity function nucleotide binding function calcium ion transporter activity function transporter activity function calcium-transporting ATPase activity function purine nucleotide binding function adenyl nucleotide binding function binding function ATP binding function hydrolase activity, acting on acid anhydrides function cation transporter activity function catalytic activity function ion transporter activity function hydrolase activity, acting on acid anhydrides, catalyzing transmembrane movement of substances process cation transport process di-, tri-valent inorganic cation transport process calcium ion transport process transport process hydrogen transport process physiological process process proton transport process cellular physiological process process metabolism process ion transport "
rdf:type	drugbank:drugs
rdfs:label	"(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE"

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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