FAIRMol

Z56902329

ID 469

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (112)
2D structure

SMILES: CC/[NH+]=c1/scc(-c2ccc(Br)cc2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C18H17BrN3O3S+ | MW: 435.3230000000001

LogP: 1.9793000000000007 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 4

InChIKey: NORXWJVICYRKAB-MBRYBLNOSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Phenol ×3 Bromine Imine

Ring system

Benzene ×2 Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.806505-
DOCK_BASE_INTER_RANK-0.758669-
DOCK_BASE_INTER_RANK-0.835540-
DOCK_BASE_INTER_RANK-0.780292-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK2.866164-
DOCK_FINAL_RANK2.648339-
DOCK_FINAL_RANK4.081924-
DOCK_FINAL_RANK2.592231-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.622414-
DOCK_MAX_CLASH_OVERLAP0.614462-
DOCK_MAX_CLASH_OVERLAP0.620331-
DOCK_MAX_CLASH_OVERLAP0.614374-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK1.973982-
DOCK_PRE_RANK1.646528-
DOCK_PRE_RANK3.154629-
DOCK_PRE_RANK1.580565-
DOCK_PRIMARY_POSE_ID5793-
DOCK_PRIMARY_POSE_ID16701-
DOCK_PRIMARY_POSE_ID21858-
DOCK_PRIMARY_POSE_ID43886-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ARG52;A:ASN125;A:ASP127;A:GLN124;A:GLY39;A:HIS144;A:ILE126;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCORE-25.037900-
DOCK_SCORE-18.847700-
DOCK_SCORE-24.977800-
DOCK_SCORE-22.984500-
DOCK_SCORE_INTER-20.969100-
DOCK_SCORE_INTER-19.725400-
DOCK_SCORE_INTER-21.724000-
DOCK_SCORE_INTER-20.287600-
DOCK_SCORE_INTER_KCAL-5.008386-
DOCK_SCORE_INTER_KCAL-4.711333-
DOCK_SCORE_INTER_KCAL-5.188691-
DOCK_SCORE_INTER_KCAL-4.845612-
DOCK_SCORE_INTER_NORM-0.806505-
DOCK_SCORE_INTER_NORM-0.758669-
DOCK_SCORE_INTER_NORM-0.835540-
DOCK_SCORE_INTER_NORM-0.780292-
DOCK_SCORE_INTRA-4.068770-
DOCK_SCORE_INTRA0.877689-
DOCK_SCORE_INTRA-3.253760-
DOCK_SCORE_INTRA-2.696880-
DOCK_SCORE_INTRA_KCAL-0.971809-
DOCK_SCORE_INTRA_KCAL0.209633-
DOCK_SCORE_INTRA_KCAL-0.777148-
DOCK_SCORE_INTRA_KCAL-0.644139-
DOCK_SCORE_INTRA_NORM-0.156491-
DOCK_SCORE_INTRA_NORM0.033757-
DOCK_SCORE_INTRA_NORM-0.125145-
DOCK_SCORE_INTRA_NORM-0.103726-
DOCK_SCORE_KCAL-5.980202-
DOCK_SCORE_KCAL-4.501698-
DOCK_SCORE_KCAL-5.965848-
DOCK_SCORE_KCAL-5.489756-
DOCK_SCORE_NORM-0.962996-
DOCK_SCORE_NORM-0.724912-
DOCK_SCORE_NORM-0.960685-
DOCK_SCORE_NORM-0.884018-
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_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_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_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA26.869698-
DOCK_STRAIN_DELTA28.696858-
DOCK_STRAIN_DELTA27.454926-
DOCK_STRAIN_DELTA28.861105-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT18-
EXACT_MASS434.0168509240901Da
FORMULAC18H17BrN3O3S+-
HBA5-
HBD4-
LOGP1.9793000000000007-
MOL_WEIGHT435.3230000000001g/mol
QED_SCORE0.3732324887798864-
ROTATABLE_BONDS4-
TPSA91.95A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T18 T18 dockmulti_91311c650f2e_T18 32
native pose available
 2.5922308644237972 -22.9845 7 0.54 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 32
native pose available
 2.6483393734638616 -18.8477 16 0.76 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 32
native pose available
 2.8661637288361153 -25.0379 11 0.55 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 16
native pose available
 4.081924481810327 -24.9778 8 0.44 - Best pose
T18 — T18 32 poses · report dockmulti_91311c650f2e_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
1799 2.5922308644237972 -0.780292 -22.9845 5 9 7 0.54 - - - - no geometry warning; 9 clashes; 1 protein contact clash; high strain Δ 28.9 Open pose
1816 2.603480252575096 -0.611382 -19.2858 4 7 7 0.54 - - - - no geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 19.5 Open pose
1795 2.8350199019054796 -0.698548 -18.7249 6 9 7 0.54 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 20.8 Open pose
1819 3.0340660301047606 -0.697383 -18.3322 6 9 7 0.54 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 24.2 Open pose
1811 3.1460435951815557 -0.545522 -18.3066 3 8 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 26.6 Open pose
1806 3.16035949801967 -0.755747 -20.6176 2 9 9 0.69 - - - - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 29.3 Open pose
1814 3.163003562266033 -0.679727 -19.8031 4 8 8 0.62 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 25.4 Open pose
1800 3.1962539644626737 -0.8999 -20.3371 5 10 7 0.54 - - - - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 32.8 Open pose
1798 3.2776509231744653 -0.849533 -18.3222 5 7 7 0.54 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 26.2 Open pose
1820 3.571482587469795 -0.734911 -20.2249 4 7 7 0.54 - - - - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 30.6 Open pose
1793 3.7415228207725946 -0.720579 -19.0601 6 7 7 0.54 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 32.9 Open pose
1810 3.8625868901999505 -0.664312 -19.4435 1 8 8 0.62 - - - - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 24.6 Open pose
1817 3.990603366604166 -0.536827 -12.7992 3 8 7 0.54 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 34.3 Open pose
1805 4.1488996958990505 -0.6834 -18.5561 3 14 8 0.62 - - - - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 25.1 Open pose
1796 4.246571254077585 -0.616735 -17.0657 4 8 7 0.54 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 32.8 Open pose
1803 4.273935458433773 -0.699993 -19.3964 3 9 9 0.69 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 39.9 Open pose
1815 4.356773776409487 -0.512668 -15.826 4 11 7 0.54 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 25.2 Open pose
1790 4.555044669390025 -0.666275 -16.3589 6 11 7 0.54 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 35.6 Open pose
1812 5.5146272730461146 -0.695639 -19.7846 2 9 9 0.69 - - - - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 37.6 Open pose
1794 53.18574462420246 -0.806497 -20.4234 4 9 7 0.54 - - - - no geometry warning; 9 clashes; 6 protein contact clashes Open pose
1818 53.78060051861665 -0.737239 -12.4573 4 11 8 0.62 - - - - no geometry warning; 6 clashes; 10 protein contact clashes Open pose
1792 4.811171135268033 -0.727264 -22.1661 6 7 7 0.54 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.3 Open pose
1807 4.940047084519802 -0.786585 -21.0078 5 9 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 35.3 Open pose
1801 5.5297323466956225 -0.700435 -18.5597 3 7 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.2 Open pose
1789 6.831248656765576 -0.720647 -18.8088 5 10 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 21.1 Open pose
1802 6.9132818198381765 -0.675585 -18.0802 2 8 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 44.1 Open pose
1808 54.14083690107001 -0.593083 -17.6242 2 8 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1809 54.34863999048116 -0.621934 -19.9569 4 8 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1813 54.851575529517376 -0.602433 -14.8955 6 13 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1804 55.08157935022692 -0.727933 -20.0261 2 9 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1797 55.127849451594706 -0.649909 -19.1037 3 8 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1791 58.03474584239798 -0.666819 -18.5553 8 14 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
T09 — T09 32 poses · report dockmulti_91311c650f2e_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
1504 2.6483393734638616 -0.758669 -18.8477 4 17 16 0.76 0.14 0.17 0.17 - no geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.7 Open pose
1496 3.946963605441815 -0.779582 -23.0111 0 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 41.9 Open pose
1493 4.3528929329029085 -0.664404 -19.4056 2 14 14 0.67 0.14 0.17 0.17 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 29.2 Open pose
1501 4.445314450310059 -0.803064 -20.6884 4 9 7 0.33 0.00 0.00 0.00 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 32.1 Open pose
1508 4.882120030453603 -0.764392 -15.7073 1 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 29.2 Open pose
1494 5.283624847863544 -1.07403 -23.8557 3 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.5 Open pose
1482 5.565846865444336 -1.08744 -22.1946 5 19 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.5 Open pose
1502 6.205885145849993 -0.915362 -14.8742 6 19 15 0.71 0.14 0.33 0.33 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.0 Open pose
1497 6.633352342053141 -0.676911 -19.8529 3 10 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 45.6 Open pose
1490 7.13494367338626 -1.02767 -20.32 3 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 41.2 Open pose
1503 7.609254927596773 -0.996267 -25.5418 7 17 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.9 Open pose
1498 7.982440003327003 -1.03708 -24.1721 6 17 14 0.67 0.00 0.17 0.33 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.6 Open pose
1486 7.987265392929135 -0.976887 -19.6265 6 19 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.9 Open pose
1483 8.100976179447699 -1.07442 -26.5663 6 19 16 0.76 0.00 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.4 Open pose
1491 8.228599107240216 -1.06972 -23.9399 5 20 16 0.76 0.00 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 28.2 Open pose
1489 8.383609270420267 -0.750618 -15.0353 4 17 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.8 Open pose
1510 8.509339805941794 -1.00656 -23.9884 8 17 14 0.67 0.00 0.17 0.33 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
1506 8.73053024780878 -0.982141 -21.4866 6 17 14 0.67 0.00 0.17 0.33 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.3 Open pose
1487 10.41091507614661 -0.875762 -19.6683 6 19 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.4 Open pose
1500 10.454444076834635 -0.968006 -28.5188 4 9 6 0.29 0.29 0.33 0.33 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.7 Open pose
1511 10.788139927352976 -1.0594 -28.5273 8 19 16 0.76 0.00 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.6 Open pose
1507 11.065406695465818 -0.911728 -18.213 6 17 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 37.2 Open pose
1485 11.098504588030917 -0.735946 -16.549 6 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 53.2 Open pose
1512 11.344997653195643 -0.8579 -17.0523 8 16 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 34.4 Open pose
1492 58.29299645957875 -0.865155 -22.7147 4 8 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
1505 59.32190856191966 -0.752564 -18.2694 4 12 7 0.33 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1484 59.41865104266738 -0.744262 -19.6379 5 12 7 0.33 0.29 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
1495 59.425251703250986 -1.0439 -28.188 8 18 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1509 60.15688172678176 -0.690121 -14.3676 6 17 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1488 60.695398256170876 -0.814783 -19.0018 4 8 7 0.33 0.43 0.33 0.33 - yes excluded; geometry warning; 9 clashes; 5 protein clashes Open pose
1499 62.0321075300868 -0.917723 -23.6025 8 18 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
1513 65.26262817334413 -0.811581 -13.6192 5 15 10 0.48 0.00 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 6 protein clashes Open pose
T03 — T03 32 poses · report dockmulti_91311c650f2e_T03
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
2475 2.8661637288361153 -0.806505 -25.0379 4 14 11 0.55 0.14 0.20 0.20 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 26.9 Open pose
2481 3.6289010323440296 -0.978195 -25.5632 5 17 14 0.70 0.29 0.40 0.40 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 27.7 Open pose
2466 3.924381890382917 -0.859117 -24.8272 2 14 13 0.65 0.14 0.20 0.20 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 40.2 Open pose
2472 4.701909556172778 -0.912968 -23.2195 5 17 13 0.65 0.14 0.20 0.20 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 26.1 Open pose
2483 4.7378066503832645 -1.02205 -29.7929 5 14 11 0.55 0.14 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.6 Open pose
2471 4.751750324838275 -0.987555 -28.6064 5 15 12 0.60 0.14 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 30.5 Open pose
2480 4.78053552197285 -1.0247 -24.3277 4 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 22.1 Open pose
2492 4.909566269653639 -0.832421 -20.3789 3 19 14 0.70 0.00 0.00 0.00 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 23.9 Open pose
2467 5.064017580738717 -0.972904 -24.3858 6 15 12 0.60 0.14 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 35.8 Open pose
2479 6.24447274950162 -0.922665 -23.4314 5 14 11 0.55 0.14 0.20 0.20 - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 40.3 Open pose
2469 4.44130209848666 -1.00431 -28.0684 4 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.1 Open pose
2461 4.4826985288649555 -0.944363 -27.7116 4 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 22.4 Open pose
2468 4.797664700838881 -0.879296 -20.0855 5 15 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 30.8 Open pose
2488 5.062188914900319 -0.788068 -19.9622 3 10 8 0.40 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 15.7 Open pose
2473 5.324949288170533 -0.96362 -26.3553 4 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.9 Open pose
2491 6.058085661276846 -0.869864 -20.2598 4 13 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 23.5 Open pose
2485 6.601722680693203 -0.880582 -23.4226 5 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
2463 6.817674106399091 -0.996398 -24.3072 4 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.0 Open pose
2478 8.403481544582682 -0.908551 -24.7629 6 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 28.8 Open pose
2487 9.286231530947587 -0.954846 -20.7454 4 11 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 21.7 Open pose
2482 9.494787093542133 -0.971915 -23.0482 11 18 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 40.8 Open pose
2489 10.428291606528598 -0.909505 -16.1709 7 19 15 0.75 0.14 0.20 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 43.2 Open pose
2476 10.578899336231943 -0.81397 -23.0646 5 10 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 41.9 Open pose
2464 11.405663300468095 -0.924867 -20.8256 4 15 14 0.70 0.29 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 55.8 Open pose
2465 57.299787850902376 -0.937112 -21.0199 5 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2470 57.443717474471796 -0.905282 -19.7712 5 19 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
2477 57.71029294998781 -0.951973 -17.8604 8 18 15 0.75 0.14 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2484 58.06528728283529 -0.873263 -20.2556 4 14 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
2486 59.02718145276851 -0.711269 -22.3498 7 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2474 59.405832096633326 -0.851504 -25.0991 7 20 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
2490 59.57817497883951 -0.817728 -15.9528 4 9 7 0.35 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
2462 59.585670220165824 -1.05369 -22.2147 10 19 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
T11 — T11 16 poses · report dockmulti_91311c650f2e_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
1342 4.081924481810327 -0.83554 -24.9778 4 18 8 0.44 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 27.5 Open pose
1338 5.210504805240016 -0.933631 -24.891 7 17 10 0.56 0.00 0.00 0.00 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 28.7 Open pose
1346 5.338345235534365 -1.03607 -26.2983 7 17 9 0.50 0.00 0.00 0.00 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 33.9 Open pose
1347 6.58322924330106 -0.923045 -17.4466 7 15 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.5 Open pose
1343 7.486706936115624 -0.726098 -22.3695 4 9 9 0.50 0.20 0.40 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 26.1 Open pose
1332 7.781370410541099 -0.847049 -20.7487 9 10 10 0.56 0.60 0.80 0.75 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.2 Open pose
1340 8.173434879952797 -0.936691 -23.9344 8 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 45.4 Open pose
1336 8.196218651936402 -0.934806 -27.691 9 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.5 Open pose
1334 8.28166205358735 -1.11199 -30.3653 8 16 9 0.50 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 38.3 Open pose
1339 9.202666425246257 -0.73328 -19.4444 5 11 10 0.56 0.20 0.40 0.25 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 38.3 Open pose
1344 9.216968788039097 -0.761925 -21.9149 10 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.2 Open pose
1335 9.791915563468207 -0.804006 -22.0302 6 16 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.3 Open pose
1337 57.9713398701685 -0.952743 -23.9014 9 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1341 59.06954163610186 -0.924507 -25.5914 9 11 11 0.61 0.80 0.80 0.75 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1345 59.89869278745364 -0.748086 -9.06658 5 17 9 0.50 0.20 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
1333 59.960702695526685 -0.91337 -24.6166 10 11 11 0.61 1.00 1.00 1.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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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

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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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