FAIRMol

OHD_MAC_28

ID 3160

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Oc1ccc(/C=[NH+]/N=c2\nc[nH]c3c(Nc4ccc(F)c(Cl)c4)[nH+]cnc23)cc1O

Formula: C19H15ClFN7O2+2 | MW: 427.8270000000001

LogP: 0.7346999999999997 | TPSA: 134.53

HBA/HBD: 6/5 | RotB: 4

InChIKey: OTBGCNCXQUSNKN-IOXBOXJCSA-P

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×6 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Chlorine Fluorine

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.411340-
DOCK_BASE_INTER_RANK-0.942594-
DOCK_BASE_INTER_RANK-1.077150-
DOCK_BASE_INTER_RANK-0.743051-
DOCK_BASE_INTER_RANK-0.687097-
DOCK_BASE_INTER_RANK-1.025760-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.680388-
DOCK_FINAL_RANK3.784111-
DOCK_FINAL_RANK4.968164-
DOCK_FINAL_RANK3.660113-
DOCK_FINAL_RANK3.801123-
DOCK_FINAL_RANK3.380603-
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_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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1651-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2111-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.670630-
DOCK_MAX_CLASH_OVERLAP0.670637-
DOCK_MAX_CLASH_OVERLAP0.661156-
DOCK_MAX_CLASH_OVERLAP0.670661-
DOCK_MAX_CLASH_OVERLAP0.661171-
DOCK_MAX_CLASH_OVERLAP0.722447-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.586243-
DOCK_PRE_RANK3.720021-
DOCK_PRE_RANK4.899581-
DOCK_PRE_RANK3.619203-
DOCK_PRE_RANK3.758587-
DOCK_PRE_RANK3.312556-
DOCK_PRIMARY_POSE_ID5085-
DOCK_PRIMARY_POSE_ID6401-
DOCK_PRIMARY_POSE_ID7783-
DOCK_PRIMARY_POSE_ID11889-
DOCK_PRIMARY_POSE_ID13246-
DOCK_PRIMARY_POSE_ID14581-
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_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:ASP165;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:ILE339;A:LEU17;A:LYS108;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:HIS461;A:LEU399;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ASN126;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCORE-32.581500-
DOCK_SCORE-23.668400-
DOCK_SCORE-29.026800-
DOCK_SCORE-17.197100-
DOCK_SCORE-19.230200-
DOCK_SCORE-27.223200-
DOCK_SCORE_INTER-42.340300-
DOCK_SCORE_INTER-28.277800-
DOCK_SCORE_INTER-32.314600-
DOCK_SCORE_INTER-22.291500-
DOCK_SCORE_INTER-20.612900-
DOCK_SCORE_INTER-30.772800-
DOCK_SCORE_INTER_KCAL-10.112811-
DOCK_SCORE_INTER_KCAL-6.754039-
DOCK_SCORE_INTER_KCAL-7.718213-
DOCK_SCORE_INTER_KCAL-5.324236-
DOCK_SCORE_INTER_KCAL-4.923309-
DOCK_SCORE_INTER_KCAL-7.349960-
DOCK_SCORE_INTER_NORM-1.411340-
DOCK_SCORE_INTER_NORM-0.942594-
DOCK_SCORE_INTER_NORM-1.077150-
DOCK_SCORE_INTER_NORM-0.743051-
DOCK_SCORE_INTER_NORM-0.687097-
DOCK_SCORE_INTER_NORM-1.025760-
DOCK_SCORE_INTRA9.758870-
DOCK_SCORE_INTRA4.609460-
DOCK_SCORE_INTRA3.268600-
DOCK_SCORE_INTRA5.094430-
DOCK_SCORE_INTRA1.382750-
DOCK_SCORE_INTRA3.549620-
DOCK_SCORE_INTRA_KCAL2.330867-
DOCK_SCORE_INTRA_KCAL1.100951-
DOCK_SCORE_INTRA_KCAL0.780692-
DOCK_SCORE_INTRA_KCAL1.216784-
DOCK_SCORE_INTRA_KCAL0.330264-
DOCK_SCORE_INTRA_KCAL0.847813-
DOCK_SCORE_INTRA_NORM0.325296-
DOCK_SCORE_INTRA_NORM0.153649-
DOCK_SCORE_INTRA_NORM0.108953-
DOCK_SCORE_INTRA_NORM0.169814-
DOCK_SCORE_INTRA_NORM0.046092-
DOCK_SCORE_INTRA_NORM0.118321-
DOCK_SCORE_KCAL-7.781961-
DOCK_SCORE_KCAL-5.653103-
DOCK_SCORE_KCAL-6.932935-
DOCK_SCORE_KCAL-4.107459-
DOCK_SCORE_KCAL-4.593056-
DOCK_SCORE_KCAL-6.502152-
DOCK_SCORE_NORM-1.086050-
DOCK_SCORE_NORM-0.788946-
DOCK_SCORE_NORM-0.967560-
DOCK_SCORE_NORM-0.573236-
DOCK_SCORE_NORM-0.641005-
DOCK_SCORE_NORM-0.907439-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.019251-
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_NORM0.000642-
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_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_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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H15ClFN7O2+2-
DOCK_SOURCE_FORMULAC19H15ClFN7O2+2-
DOCK_SOURCE_FORMULAC19H15ClFN7O2+2-
DOCK_SOURCE_FORMULAC19H15ClFN7O2+2-
DOCK_SOURCE_FORMULAC19H15ClFN7O2+2-
DOCK_SOURCE_FORMULAC19H15ClFN7O2+2-
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_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP0.734700-
DOCK_SOURCE_LOGP0.734700-
DOCK_SOURCE_LOGP0.734700-
DOCK_SOURCE_LOGP0.734700-
DOCK_SOURCE_LOGP0.734700-
DOCK_SOURCE_LOGP0.734700-
DOCK_SOURCE_MW427.827000-
DOCK_SOURCE_MW427.827000-
DOCK_SOURCE_MW427.827000-
DOCK_SOURCE_MW427.827000-
DOCK_SOURCE_MW427.827000-
DOCK_SOURCE_MW427.827000-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA134.530000-
DOCK_SOURCE_TPSA134.530000-
DOCK_SOURCE_TPSA134.530000-
DOCK_SOURCE_TPSA134.530000-
DOCK_SOURCE_TPSA134.530000-
DOCK_SOURCE_TPSA134.530000-
DOCK_STRAIN_DELTA53.552810-
DOCK_STRAIN_DELTA41.282250-
DOCK_STRAIN_DELTA43.225417-
DOCK_STRAIN_DELTA30.079314-
DOCK_STRAIN_DELTA30.958202-
DOCK_STRAIN_DELTA42.996121-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS427.09488146018003Da
FORMULAC19H15ClFN7O2+2-
HBA6-
HBD5-
LOGP0.7346999999999997-
MOL_WEIGHT427.8270000000001g/mol
QED_SCORE0.1858570165553672-
ROTATABLE_BONDS4-
TPSA134.53A^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
T22 T22 selection_import_t22 1
native pose available
 3.3806032224084737 -27.2232 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.660113442346769 -17.1971 8 0.62 - Best pose
T08 T08 selection_import_t08 1
native pose available
 3.680388032224625 -32.5815 10 0.53 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.7841109715598766 -23.6684 17 1.00 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.801123320082061 -19.2302 5 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.968164464318635 -29.0268 16 1.00 - Best 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
343 3.3806032224084737 -1.02576 -27.2232 8 17 16 0.76 0.33 0.36 0.36 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 43.0 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
368 3.660113442346769 -0.743051 -17.1971 5 11 8 0.62 - - - - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
T08 — T08 1 poses · report selection_import_t08
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
344 3.680388032224625 -1.41134 -32.5815 8 17 10 0.53 0.50 0.60 0.80 - no geometry warning; 14 clashes; 2 protein clashes; 4 cofactor-context clashes; high strain Δ 53.6 Open pose
T10 — T10 1 poses · report selection_import_t10
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
305 3.7841109715598766 -0.942594 -23.6684 9 18 17 1.00 0.46 0.55 0.73 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 41.3 Open pose
T20 — T20 1 poses · report selection_import_t20
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
367 3.801123320082061 -0.687097 -19.2302 5 12 5 0.62 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
T12 — T12 1 poses · report selection_import_t12
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
331 4.968164464318635 -1.07715 -29.0268 11 18 16 1.00 0.42 0.50 0.50 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 43.2 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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