FAIRMol

OHD_MAC_2

ID 1897

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4cccc(OCc5ccncc5)c4)ncnc23)cc1O

Formula: C25H20N8O3 | MW: 480.4880000000002

LogP: 3.9946000000000015 | TPSA: 150.56

HBA/HBD: 11/4 | RotB: 8

InChIKey: GABURXFYCIGCSQ-KLPHOBTLSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyridine Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.675425-
DOCK_BASE_INTER_RANK-0.677978-
DOCK_BASE_INTER_RANK-0.689627-
DOCK_BASE_INTER_RANK-0.661393-
DOCK_BASE_INTER_RANK-0.773470-
DOCK_BASE_INTER_RANK-0.632760-
DOCK_BASE_INTER_RANK-0.805784-
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_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.357122-
DOCK_FINAL_RANK4.416802-
DOCK_FINAL_RANK3.754592-
DOCK_FINAL_RANK3.651967-
DOCK_FINAL_RANK3.578582-
DOCK_FINAL_RANK3.993913-
DOCK_FINAL_RANK4.916098-
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_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:ALA2091-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP841-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ALA2881-
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_MAX_CLASH_OVERLAP0.677019-
DOCK_MAX_CLASH_OVERLAP0.677649-
DOCK_MAX_CLASH_OVERLAP0.676379-
DOCK_MAX_CLASH_OVERLAP0.680698-
DOCK_MAX_CLASH_OVERLAP0.680934-
DOCK_MAX_CLASH_OVERLAP0.680828-
DOCK_MAX_CLASH_OVERLAP0.677576-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.289763-
DOCK_PRE_RANK4.362711-
DOCK_PRE_RANK3.698971-
DOCK_PRE_RANK3.613734-
DOCK_PRE_RANK3.529105-
DOCK_PRE_RANK3.915516-
DOCK_PRE_RANK4.851126-
DOCK_PRIMARY_POSE_ID2387-
DOCK_PRIMARY_POSE_ID7116-
DOCK_PRIMARY_POSE_ID9946-
DOCK_PRIMARY_POSE_ID10588-
DOCK_PRIMARY_POSE_ID11232-
DOCK_PRIMARY_POSE_ID11881-
DOCK_PRIMARY_POSE_ID13910-
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_t04-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:TYR283;A:VAL230;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:ASP84;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER76;A:TRP81;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:ARG287;A:ARG331;A:GLY196;A:GLY197;A:GLY286;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12)c1ccccc1-
DOCK_SCORE-19.771200-
DOCK_SCORE-20.542800-
DOCK_SCORE-26.031000-
DOCK_SCORE-19.549600-
DOCK_SCORE-21.324200-
DOCK_SCORE-15.114700-
DOCK_SCORE-21.224700-
DOCK_SCORE_INTER-24.315300-
DOCK_SCORE_INTER-24.407200-
DOCK_SCORE_INTER-24.826600-
DOCK_SCORE_INTER-23.810100-
DOCK_SCORE_INTER-27.844900-
DOCK_SCORE_INTER-22.779300-
DOCK_SCORE_INTER-29.008200-
DOCK_SCORE_INTER_KCAL-5.807612-
DOCK_SCORE_INTER_KCAL-5.829562-
DOCK_SCORE_INTER_KCAL-5.929734-
DOCK_SCORE_INTER_KCAL-5.686947-
DOCK_SCORE_INTER_KCAL-6.650643-
DOCK_SCORE_INTER_KCAL-5.440745-
DOCK_SCORE_INTER_KCAL-6.928493-
DOCK_SCORE_INTER_NORM-0.675425-
DOCK_SCORE_INTER_NORM-0.677978-
DOCK_SCORE_INTER_NORM-0.689627-
DOCK_SCORE_INTER_NORM-0.661393-
DOCK_SCORE_INTER_NORM-0.773470-
DOCK_SCORE_INTER_NORM-0.632760-
DOCK_SCORE_INTER_NORM-0.805784-
DOCK_SCORE_INTRA4.544060-
DOCK_SCORE_INTRA3.864360-
DOCK_SCORE_INTRA-1.204470-
DOCK_SCORE_INTRA4.260580-
DOCK_SCORE_INTRA6.474720-
DOCK_SCORE_INTRA7.664620-
DOCK_SCORE_INTRA7.783520-
DOCK_SCORE_INTRA_KCAL1.085331-
DOCK_SCORE_INTRA_KCAL0.922987-
DOCK_SCORE_INTRA_KCAL-0.287683-
DOCK_SCORE_INTRA_KCAL1.017622-
DOCK_SCORE_INTRA_KCAL1.546461-
DOCK_SCORE_INTRA_KCAL1.830664-
DOCK_SCORE_INTRA_KCAL1.859063-
DOCK_SCORE_INTRA_NORM0.126224-
DOCK_SCORE_INTRA_NORM0.107343-
DOCK_SCORE_INTRA_NORM-0.033457-
DOCK_SCORE_INTRA_NORM0.118349-
DOCK_SCORE_INTRA_NORM0.179853-
DOCK_SCORE_INTRA_NORM0.212906-
DOCK_SCORE_INTRA_NORM0.216209-
DOCK_SCORE_KCAL-4.722272-
DOCK_SCORE_KCAL-4.906566-
DOCK_SCORE_KCAL-6.217400-
DOCK_SCORE_KCAL-4.669344-
DOCK_SCORE_KCAL-5.093200-
DOCK_SCORE_KCAL-3.610086-
DOCK_SCORE_KCAL-5.069435-
DOCK_SCORE_NORM-0.549201-
DOCK_SCORE_NORM-0.570634-
DOCK_SCORE_NORM-0.723085-
DOCK_SCORE_NORM-0.543043-
DOCK_SCORE_NORM-0.592338-
DOCK_SCORE_NORM-0.419854-
DOCK_SCORE_NORM-0.589575-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.046028-
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_NORM0.001279-
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_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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_FORMULAC25H20N8O3-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_LOGP3.994600-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_MW480.488000-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
DOCK_SOURCE_NAMEOHD_MAC_2-
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_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_SOURCE_TPSA150.560000-
DOCK_STRAIN_DELTA42.700635-
DOCK_STRAIN_DELTA36.741929-
DOCK_STRAIN_DELTA37.459587-
DOCK_STRAIN_DELTA28.587206-
DOCK_STRAIN_DELTA34.516714-
DOCK_STRAIN_DELTA47.313127-
DOCK_STRAIN_DELTA41.667684-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS480.1658365Da
FORMULAC25H20N8O3-
HBA11-
HBD4-
LOGP3.9946000000000015-
MOL_WEIGHT480.4880000000002g/mol
QED_SCORE0.14572296789540518-
ROTATABLE_BONDS8-
TPSA150.56A^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
T04 T04 selection_import_t04 1
native pose available
 2.3571217579682013 -19.7712 12 0.63 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.5785822705287464 -21.3242 11 0.92 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.651966678010715 -19.5496 10 0.83 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.7545924671768027 -26.031 9 0.69 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.9939126117944443 -15.1147 11 0.85 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.416801981477295 -20.5428 13 0.72 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.91609811747713 -21.2247 14 1.00 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
354 2.3571217579682013 -0.675425 -19.7712 6 14 12 0.63 0.33 0.20 0.40 - no geometry warning; 15 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 42.7 Open pose
T17 — T17 1 poses · report selection_import_t17
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
389 3.5785822705287464 -0.77347 -21.3242 12 18 11 0.92 1.00 1.00 1.00 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.5 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
423 3.651966678010715 -0.661393 -19.5496 7 20 10 0.83 - - - - no geometry warning; 18 clashes; 2 protein clashes; moderate strain Δ 28.6 Open pose
T15 — T15 1 poses · report selection_import_t15
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
460 3.7545924671768027 -0.689627 -26.031 3 16 9 0.69 - - - - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 37.5 Open pose
T18 — T18 1 poses · report selection_import_t18
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
360 3.9939126117944443 -0.63276 -15.1147 7 15 11 0.85 - - - - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 47.3 Open pose
T11 — T11 1 poses · report selection_import_t11
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
342 4.416801981477295 -0.677978 -20.5428 7 14 13 0.72 0.60 0.80 0.75 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 36.7 Open pose
T21 — T21 1 poses · report selection_import_t21
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
352 4.91609811747713 -0.805784 -21.2247 10 19 14 1.00 0.50 0.56 0.75 - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 41.7 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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