FAIRMol

TC410

ID 742

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O[C@@H](c1cn(Cc2c[nH]c3nc(NC4CC4)ccc23)nn1)c1ccco1

Formula: C18H18N6O2 | MW: 350.38200000000006

LogP: 2.4517000000000007 | TPSA: 104.79

HBA/HBD: 6/3 | RotB: 6

InChIKey: FVJJQVDDPNTILG-KRWDZBQOSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyridine Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Ionizable base

Functional group

Secondary amine Alcohol

Ring system

Pyridine Furan Pyrrole Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.984396-
DOCK_BASE_INTER_RANK-1.186220-
DOCK_BASE_INTER_RANK-0.982056-
DOCK_BASE_INTER_RANK-1.203820-
DOCK_BASE_INTER_RANK-1.002130-
DOCK_BASE_INTER_RANK-1.054160-
DOCK_BASE_INTER_RANK-0.972273-
DOCK_BASE_INTER_RANK-1.240570-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.122280-
DOCK_FINAL_RANK2.194912-
DOCK_FINAL_RANK0.225127-
DOCK_FINAL_RANK1.917939-
DOCK_FINAL_RANK0.614282-
DOCK_FINAL_RANK3.258233-
DOCK_FINAL_RANK2.442548-
DOCK_FINAL_RANK2.963770-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.691572-
DOCK_MAX_CLASH_OVERLAP0.691589-
DOCK_MAX_CLASH_OVERLAP0.691568-
DOCK_MAX_CLASH_OVERLAP0.691580-
DOCK_MAX_CLASH_OVERLAP0.691506-
DOCK_MAX_CLASH_OVERLAP0.691501-
DOCK_MAX_CLASH_OVERLAP0.691564-
DOCK_MAX_CLASH_OVERLAP0.691533-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.098576-
DOCK_PRE_RANK2.171779-
DOCK_PRE_RANK0.203888-
DOCK_PRE_RANK1.893593-
DOCK_PRE_RANK0.590401-
DOCK_PRE_RANK3.239232-
DOCK_PRE_RANK2.425964-
DOCK_PRE_RANK2.942613-
DOCK_PRIMARY_POSE_ID963-
DOCK_PRIMARY_POSE_ID2944-
DOCK_PRIMARY_POSE_ID3618-
DOCK_PRIMARY_POSE_ID4301-
DOCK_PRIMARY_POSE_ID5621-
DOCK_PRIMARY_POSE_ID8297-
DOCK_PRIMARY_POSE_ID10506-
DOCK_PRIMARY_POSE_ID14451-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCORE-22.608000-
DOCK_SCORE-28.082200-
DOCK_SCORE-23.349500-
DOCK_SCORE-29.264900-
DOCK_SCORE-23.694800-
DOCK_SCORE-24.651900-
DOCK_SCORE-22.017300-
DOCK_SCORE-28.676900-
DOCK_SCORE_INTER-25.594300-
DOCK_SCORE_INTER-30.841700-
DOCK_SCORE_INTER-25.533500-
DOCK_SCORE_INTER-31.299400-
DOCK_SCORE_INTER-26.055400-
DOCK_SCORE_INTER-27.408300-
DOCK_SCORE_INTER-25.279100-
DOCK_SCORE_INTER-32.254800-
DOCK_SCORE_INTER_KCAL-6.113096-
DOCK_SCORE_INTER_KCAL-7.366417-
DOCK_SCORE_INTER_KCAL-6.098574-
DOCK_SCORE_INTER_KCAL-7.475736-
DOCK_SCORE_INTER_KCAL-6.223228-
DOCK_SCORE_INTER_KCAL-6.546363-
DOCK_SCORE_INTER_KCAL-6.037812-
DOCK_SCORE_INTER_KCAL-7.703930-
DOCK_SCORE_INTER_NORM-0.984396-
DOCK_SCORE_INTER_NORM-1.186220-
DOCK_SCORE_INTER_NORM-0.982056-
DOCK_SCORE_INTER_NORM-1.203820-
DOCK_SCORE_INTER_NORM-1.002130-
DOCK_SCORE_INTER_NORM-1.054160-
DOCK_SCORE_INTER_NORM-0.972273-
DOCK_SCORE_INTER_NORM-1.240570-
DOCK_SCORE_INTRA2.986330-
DOCK_SCORE_INTRA2.759490-
DOCK_SCORE_INTRA2.183920-
DOCK_SCORE_INTRA2.034540-
DOCK_SCORE_INTRA2.360550-
DOCK_SCORE_INTRA2.756400-
DOCK_SCORE_INTRA3.261810-
DOCK_SCORE_INTRA3.577910-
DOCK_SCORE_INTRA_KCAL0.713273-
DOCK_SCORE_INTRA_KCAL0.659093-
DOCK_SCORE_INTRA_KCAL0.521621-
DOCK_SCORE_INTRA_KCAL0.485942-
DOCK_SCORE_INTRA_KCAL0.563808-
DOCK_SCORE_INTRA_KCAL0.658355-
DOCK_SCORE_INTRA_KCAL0.779070-
DOCK_SCORE_INTRA_KCAL0.854569-
DOCK_SCORE_INTRA_NORM0.114859-
DOCK_SCORE_INTRA_NORM0.106134-
DOCK_SCORE_INTRA_NORM0.083997-
DOCK_SCORE_INTRA_NORM0.078252-
DOCK_SCORE_INTRA_NORM0.090790-
DOCK_SCORE_INTRA_NORM0.106015-
DOCK_SCORE_INTRA_NORM0.125454-
DOCK_SCORE_INTRA_NORM0.137612-
DOCK_SCORE_KCAL-5.399830-
DOCK_SCORE_KCAL-6.707321-
DOCK_SCORE_KCAL-5.576935-
DOCK_SCORE_KCAL-6.989804-
DOCK_SCORE_KCAL-5.659408-
DOCK_SCORE_KCAL-5.888008-
DOCK_SCORE_KCAL-5.258744-
DOCK_SCORE_KCAL-6.849363-
DOCK_SCORE_NORM-0.869537-
DOCK_SCORE_NORM-1.080090-
DOCK_SCORE_NORM-0.898059-
DOCK_SCORE_NORM-1.125570-
DOCK_SCORE_NORM-0.911339-
DOCK_SCORE_NORM-0.948149-
DOCK_SCORE_NORM-0.846819-
DOCK_SCORE_NORM-1.102960-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_STRAIN_DELTA19.027508-
DOCK_STRAIN_DELTA18.576511-
DOCK_STRAIN_DELTA17.018366-
DOCK_STRAIN_DELTA19.524592-
DOCK_STRAIN_DELTA19.165645-
DOCK_STRAIN_DELTA15.034776-
DOCK_STRAIN_DELTA12.675891-
DOCK_STRAIN_DELTA16.948716-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT22-
EXACT_MASS350.149123816Da
FORMULAC18H18N6O2-
HBA6-
HBD3-
LOGP2.4517000000000007-
MOL_WEIGHT350.38200000000006g/mol
QED_SCORE0.49328160890886485-
ROTATABLE_BONDS6-
TPSA104.79A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T06 T06 selection_import_t06 1
native pose available
 0.22512664578509115 -23.3495 16 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 0.6142823023382752 -23.6948 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.1222800013457437 -22.608 13 0.62 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.9179388927226144 -29.2649 12 0.63 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.1949120016563737 -28.0822 13 0.76 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.442548170009624 -22.0173 6 0.50 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.9637696841486436 -28.6769 20 0.95 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.258232707517787 -24.6519 13 0.68 - Best pose
T06 — T06 1 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
232 0.22512664578509115 -0.982056 -23.3495 2 18 16 0.76 0.00 0.00 0.25 - no geometry warning; 6 clashes; 2 protein contact clashes Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
203 0.6142823023382752 -1.00213 -23.6948 7 19 14 0.67 0.14 0.33 0.33 - no geometry warning; 4 clashes; 6 protein contact clashes Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
285 1.1222800013457437 -0.984396 -22.608 4 16 13 0.62 0.20 0.20 0.20 - no geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash Open pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
238 1.9179388927226144 -1.20382 -29.2649 8 16 12 0.63 0.67 0.60 0.60 - no geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
234 2.1949120016563737 -1.18622 -28.0822 8 16 13 0.76 0.29 0.33 0.40 - no geometry warning; 5 clashes; 2 protein clashes; 1 cofactor-context clash Open pose
T16 — T16 1 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
341 2.442548170009624 -0.972273 -22.0173 8 14 6 0.50 - - - - no geometry warning; 4 clashes; 1 protein clash Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
213 2.9637696841486436 -1.24057 -28.6769 16 24 20 0.95 0.53 0.45 0.45 - no geometry warning; 4 clashes; 2 protein clashes Open pose
T13 — T13 1 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
167 3.258232707517787 -1.05416 -24.6519 12 18 13 0.68 0.44 0.43 0.43 - no geometry warning; 6 clashes; 2 protein clashes Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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