FAIRMol

Z44831771

ID 2206

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

SMILES: C/C(=N/N=C(\O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.4520000000001

LogP: 4.073900000000002 | TPSA: 150.26

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-YVKAKTRNSA-N

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

Hydroquinone ×2 H-bond acceptor N ×3 H-bond donor ×6 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Phenol ×4 Imine ×3

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.085140-
DOCK_BASE_INTER_RANK-1.125590-
DOCK_BASE_INTER_RANK-1.078350-
DOCK_BASE_INTER_RANK-0.884359-
DOCK_BASE_INTER_RANK-0.851297-
DOCK_BASE_INTER_RANK-0.829169-
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_COUNT16.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.785871-
DOCK_FINAL_RANK1.958857-
DOCK_FINAL_RANK4.559510-
DOCK_FINAL_RANK2.527739-
DOCK_FINAL_RANK5.040738-
DOCK_FINAL_RANK3.421806-
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:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_MAX_CLASH_OVERLAP0.652111-
DOCK_MAX_CLASH_OVERLAP0.672874-
DOCK_MAX_CLASH_OVERLAP0.621331-
DOCK_MAX_CLASH_OVERLAP0.620447-
DOCK_MAX_CLASH_OVERLAP0.627555-
DOCK_MAX_CLASH_OVERLAP0.621286-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.732585-
DOCK_PRE_RANK1.907308-
DOCK_PRE_RANK4.522110-
DOCK_PRE_RANK2.443429-
DOCK_PRE_RANK4.983573-
DOCK_PRE_RANK3.352447-
DOCK_PRIMARY_POSE_ID3117-
DOCK_PRIMARY_POSE_ID5191-
DOCK_PRIMARY_POSE_ID5875-
DOCK_PRIMARY_POSE_ID7211-
DOCK_PRIMARY_POSE_ID10015-
DOCK_PRIMARY_POSE_ID11997-
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_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS16;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:GLY157;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-33.822500-
DOCK_SCORE-33.420800-
DOCK_SCORE-31.100800-
DOCK_SCORE-27.091200-
DOCK_SCORE-22.621500-
DOCK_SCORE-17.966500-
DOCK_SCORE_INTER-34.724500-
DOCK_SCORE_INTER-36.019000-
DOCK_SCORE_INTER-34.507100-
DOCK_SCORE_INTER-28.299500-
DOCK_SCORE_INTER-27.241500-
DOCK_SCORE_INTER-26.533400-
DOCK_SCORE_INTER_KCAL-8.293808-
DOCK_SCORE_INTER_KCAL-8.602994-
DOCK_SCORE_INTER_KCAL-8.241883-
DOCK_SCORE_INTER_KCAL-6.759222-
DOCK_SCORE_INTER_KCAL-6.506523-
DOCK_SCORE_INTER_KCAL-6.337396-
DOCK_SCORE_INTER_NORM-1.085140-
DOCK_SCORE_INTER_NORM-1.125590-
DOCK_SCORE_INTER_NORM-1.078350-
DOCK_SCORE_INTER_NORM-0.884359-
DOCK_SCORE_INTER_NORM-0.851297-
DOCK_SCORE_INTER_NORM-0.829169-
DOCK_SCORE_INTRA0.901995-
DOCK_SCORE_INTRA2.598180-
DOCK_SCORE_INTRA3.406350-
DOCK_SCORE_INTRA1.208290-
DOCK_SCORE_INTRA4.620060-
DOCK_SCORE_INTRA8.566900-
DOCK_SCORE_INTRA_KCAL0.215438-
DOCK_SCORE_INTRA_KCAL0.620565-
DOCK_SCORE_INTRA_KCAL0.813593-
DOCK_SCORE_INTRA_KCAL0.288595-
DOCK_SCORE_INTRA_KCAL1.103483-
DOCK_SCORE_INTRA_KCAL2.046170-
DOCK_SCORE_INTRA_NORM0.028187-
DOCK_SCORE_INTRA_NORM0.081193-
DOCK_SCORE_INTRA_NORM0.106448-
DOCK_SCORE_INTRA_NORM0.037759-
DOCK_SCORE_INTRA_NORM0.144377-
DOCK_SCORE_INTRA_NORM0.267716-
DOCK_SCORE_KCAL-8.078369-
DOCK_SCORE_KCAL-7.982424-
DOCK_SCORE_KCAL-7.428302-
DOCK_SCORE_KCAL-6.470625-
DOCK_SCORE_KCAL-5.403055-
DOCK_SCORE_KCAL-4.291227-
DOCK_SCORE_NORM-1.056950-
DOCK_SCORE_NORM-1.044400-
DOCK_SCORE_NORM-0.971899-
DOCK_SCORE_NORM-0.846600-
DOCK_SCORE_NORM-0.706920-
DOCK_SCORE_NORM-0.561453-
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_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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA36.360673-
DOCK_STRAIN_DELTA35.528052-
DOCK_STRAIN_DELTA28.110353-
DOCK_STRAIN_DELTA49.694709-
DOCK_STRAIN_DELTA38.174461-
DOCK_STRAIN_DELTA43.555382-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP4.073900000000002-
MOL_WEIGHT434.4520000000001g/mol
QED_SCORE0.1489343915509937-
ROTATABLE_BONDS6-
TPSA150.26A^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
T08 T08 selection_import_t08 1
native pose available
 1.958857228832147 -33.4208 13 0.68 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.5277385075327636 -27.0912 14 0.78 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.785871289496152 -33.8225 12 0.71 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.421805865024038 -17.9665 9 0.69 - Best pose
T09 T09 selection_import_t09 1
native pose available
 4.559509619888654 -31.1008 16 0.76 - Best pose
T15 T15 selection_import_t15 1
native pose available
 5.040737896777769 -22.6215 9 0.69 - Best 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
450 1.958857228832147 -1.12559 -33.4208 9 17 13 0.68 0.33 0.60 0.60 - no geometry warning; 20 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 35.5 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
437 2.5277385075327636 -0.884359 -27.0912 5 15 14 0.78 0.60 0.80 0.75 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 49.7 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
407 2.785871289496152 -1.08514 -33.8225 10 16 12 0.71 0.14 0.33 0.40 - no geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 36.4 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
476 3.421805865024038 -0.829169 -17.9665 4 14 9 0.69 - - - - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 43.6 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
457 4.559509619888654 -1.07835 -31.1008 9 19 16 0.76 0.71 0.67 0.67 - no geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 28.1 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
529 5.040737896777769 -0.851297 -22.6215 8 13 9 0.69 - - - - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 38.2 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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