FAIRMol

Z56905026

ID 833

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (104)
2D structure

SMILES: COCC/N=c1\scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H17N3O5S | MW: 375.40600000000023

LogP: 2.3557000000000015 | TPSA: 112.71000000000001

HBA/HBD: 8/3 | RotB: 6

InChIKey: TVUAJMUUHUHLEM-WYGGCRADSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Furan Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.374643-
DOCK_BASE_INTER_RANK-0.952882-
DOCK_BASE_INTER_RANK-0.588540-
DOCK_BASE_INTER_RANK-0.997788-
DOCK_BASE_INTER_RANK-0.658265-
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_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK2.967926-
DOCK_FINAL_RANK3.550918-
DOCK_FINAL_RANK4.179392-
DOCK_FINAL_RANK6.765470-
DOCK_FINAL_RANK2.667703-
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_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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2341-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET781-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.609687-
DOCK_MAX_CLASH_OVERLAP0.604580-
DOCK_MAX_CLASH_OVERLAP0.626581-
DOCK_MAX_CLASH_OVERLAP0.609789-
DOCK_MAX_CLASH_OVERLAP0.609684-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT28-
DOCK_POSE_COUNT28-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK1.949727-
DOCK_PRE_RANK2.165738-
DOCK_PRE_RANK2.888804-
DOCK_PRE_RANK5.481116-
DOCK_PRE_RANK1.568534-
DOCK_PRIMARY_POSE_ID8200-
DOCK_PRIMARY_POSE_ID14770-
DOCK_PRIMARY_POSE_ID17378-
DOCK_PRIMARY_POSE_ID24988-
DOCK_PRIMARY_POSE_ID44385-
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_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:HIS241;A:LEU188;A:MET233;A:PHE113;A:PRO115;A:PRO234;A:TYR114;A:TYR191;A:VAL230;A:VAL237-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:MET78;B:TYR49-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:LEU17;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-14.085600-
DOCK_SCORE-24.118800-
DOCK_SCORE-17.313000-
DOCK_SCORE-28.980400-
DOCK_SCORE-22.718900-
DOCK_SCORE_INTER-9.740720-
DOCK_SCORE_INTER-24.774900-
DOCK_SCORE_INTER-15.302100-
DOCK_SCORE_INTER-25.942500-
DOCK_SCORE_INTER-17.114900-
DOCK_SCORE_INTER_KCAL-2.326532-
DOCK_SCORE_INTER_KCAL-5.917386-
DOCK_SCORE_INTER_KCAL-3.654845-
DOCK_SCORE_INTER_KCAL-6.196262-
DOCK_SCORE_INTER_KCAL-4.087825-
DOCK_SCORE_INTER_NORM-0.374643-
DOCK_SCORE_INTER_NORM-0.952882-
DOCK_SCORE_INTER_NORM-0.588540-
DOCK_SCORE_INTER_NORM-0.997788-
DOCK_SCORE_INTER_NORM-0.658265-
DOCK_SCORE_INTRA-4.344910-
DOCK_SCORE_INTRA0.656155-
DOCK_SCORE_INTRA-2.010970-
DOCK_SCORE_INTRA-3.037950-
DOCK_SCORE_INTRA-5.603990-
DOCK_SCORE_INTRA_KCAL-1.037764-
DOCK_SCORE_INTRA_KCAL0.156720-
DOCK_SCORE_INTRA_KCAL-0.480312-
DOCK_SCORE_INTRA_KCAL-0.725602-
DOCK_SCORE_INTRA_KCAL-1.338491-
DOCK_SCORE_INTRA_NORM-0.167112-
DOCK_SCORE_INTRA_NORM0.025237-
DOCK_SCORE_INTRA_NORM-0.077345-
DOCK_SCORE_INTRA_NORM-0.116844-
DOCK_SCORE_INTRA_NORM-0.215538-
DOCK_SCORE_KCAL-3.364289-
DOCK_SCORE_KCAL-5.760679-
DOCK_SCORE_KCAL-4.135141-
DOCK_SCORE_KCAL-6.921853-
DOCK_SCORE_KCAL-5.426318-
DOCK_SCORE_NORM-0.541755-
DOCK_SCORE_NORM-0.927645-
DOCK_SCORE_NORM-0.665886-
DOCK_SCORE_NORM-1.114630-
DOCK_SCORE_NORM-0.873804-
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_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_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_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC17H17N3O5S-
DOCK_SOURCE_FORMULAC17H17N3O5S-
DOCK_SOURCE_FORMULAC17H17N3O5S-
DOCK_SOURCE_FORMULAC17H17N3O5S-
DOCK_SOURCE_FORMULAC17H17N3O5S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_LOGP2.355700-
DOCK_SOURCE_LOGP2.355700-
DOCK_SOURCE_LOGP2.355700-
DOCK_SOURCE_LOGP2.355700-
DOCK_SOURCE_LOGP2.355700-
DOCK_SOURCE_MW375.406000-
DOCK_SOURCE_MW375.406000-
DOCK_SOURCE_MW375.406000-
DOCK_SOURCE_MW375.406000-
DOCK_SOURCE_MW375.406000-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA112.710000-
DOCK_SOURCE_TPSA112.710000-
DOCK_SOURCE_TPSA112.710000-
DOCK_SOURCE_TPSA112.710000-
DOCK_SOURCE_TPSA112.710000-
DOCK_STRAIN_DELTA28.969975-
DOCK_STRAIN_DELTA35.086344-
DOCK_STRAIN_DELTA33.509799-
DOCK_STRAIN_DELTA33.405903-
DOCK_STRAIN_DELTA30.319492-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT18-
EXACT_MASS375.08889164399994Da
FORMULAC17H17N3O5S-
HBA8-
HBD3-
LOGP2.3557000000000015-
MOL_WEIGHT375.40600000000023g/mol
QED_SCORE0.34773658990845063-
ROTATABLE_BONDS6-
TPSA112.71000000000001A^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 16
native pose available
 2.6677034637500725 -22.7189 7 0.54 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 16
native pose available
 2.9679257382136015 -14.0856 7 0.37 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 28
native pose available
 3.550918223710287 -24.1188 12 0.63 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 28
native pose available
 4.179391510526076 -17.313 14 0.67 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 16
native pose available
 6.765470282494746 -28.9804 13 0.81 - Best pose
T18 — T18 16 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
2298 2.6677034637500725 -0.658265 -22.7189 4 7 7 0.54 - - - - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 30.3 Open pose
2306 2.750509378313974 -0.521267 -16.5607 3 12 6 0.46 - - - - no geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 27.3 Open pose
2297 2.9845520091747617 -0.563661 -16.2794 7 10 7 0.54 - - - - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 21.9 Open pose
2311 3.034358575654679 -0.471409 -15.0792 6 9 7 0.54 - - - - no geometry warning; 6 clashes; 1 protein contact clash; high strain Δ 42.5 Open pose
2303 3.1580178110278108 -0.783442 -20.2173 7 11 7 0.54 - - - - no geometry warning; 6 clashes; 2 protein contact clashes; high strain Δ 40.8 Open pose
2307 3.2138406827009662 -0.505669 -15.265 4 9 7 0.54 - - - - no geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 35.3 Open pose
2299 3.4340348823170115 -0.69431 -20.8177 6 9 7 0.54 - - - - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 36.4 Open pose
2300 4.087164241957928 -0.624573 -17.8538 4 10 8 0.62 - - - - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 35.6 Open pose
2305 4.2783973332945475 -0.530957 -14.5058 5 11 5 0.38 - - - - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 34.4 Open pose
2309 4.821635113354825 -0.466922 -14.0888 5 9 5 0.38 - - - - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 38.0 Open pose
2308 4.992811296007312 -0.634007 -12.6554 4 9 7 0.54 - - - - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 36.8 Open pose
2296 53.37221182616406 -0.768685 -18.1179 5 9 7 0.54 - - - - no geometry warning; 6 clashes; 9 protein contact clashes Open pose
2304 53.608919967315394 -0.613 -13.1708 4 12 8 0.62 - - - - no geometry warning; 6 clashes; 9 protein contact clashes Open pose
2302 4.895388359595507 -0.519003 -17.9461 4 10 6 0.46 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.0 Open pose
2310 54.21448333961681 -0.601286 -19.4645 4 9 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
2301 55.7661778842633 -0.49066 -13.789 2 13 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
T04 — T04 16 poses · report dockmulti_91311c650f2e_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
1613 2.9679257382136015 -0.374643 -14.0856 2 10 7 0.37 0.00 0.00 0.20 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 29.0 Open pose
1621 3.18589487820034 -0.351123 -12.7958 3 11 7 0.37 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 24.0 Open pose
1617 4.059523475815009 -0.455116 -15.4438 3 11 8 0.42 0.00 0.00 0.20 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 26.9 Open pose
1618 5.080291985761531 -0.423904 -14.2781 3 11 9 0.47 0.17 0.20 0.20 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.4 Open pose
1612 4.381117185751849 -0.420336 -15.5392 1 11 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.3 Open pose
1625 4.821350123725459 -0.445194 -13.9155 5 11 10 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.6 Open pose
1616 5.170738448666141 -0.422858 -10.4347 0 11 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 29.2 Open pose
1623 5.8288885845573475 -0.638187 -15.9081 2 12 11 0.58 0.00 0.00 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.0 Open pose
1624 6.070137468765826 -0.518873 -14.9005 1 12 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 23.6 Open pose
1622 6.3893982269164225 -0.355082 -10.5073 3 13 9 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.4 Open pose
1614 6.680624418554426 -0.441025 -13.9479 2 11 10 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.1 Open pose
1619 11.997765083215386 -0.917391 -10.8345 8 12 12 0.63 0.33 0.20 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 48.7 Open pose
1626 55.50862101148109 -0.413237 -12.1913 5 10 9 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1615 57.64718609792982 -0.744894 -8.42519 8 13 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1620 60.51952587858305 -0.51152 -4.03035 9 13 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
1611 62.220539312170175 -0.850582 -2.60119 7 13 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high normalized intra Open pose
T08 — T08 28 poses · report dockmulti_91311c650f2e_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
1917 3.550918223710287 -0.952882 -24.1188 2 13 12 0.63 0.17 0.20 0.40 - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 35.1 Open pose
1924 3.5738000505406307 -0.945187 -26.4518 10 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 30.0 Open pose
1908 4.480523305686798 -1.04311 -20.4245 9 18 13 0.68 0.50 0.40 0.40 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 38.3 Open pose
1916 4.524081373833663 -1.12885 -25.9408 7 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 32.5 Open pose
1922 4.616441285625714 -0.874697 -23.1538 8 17 15 0.79 0.17 0.40 0.40 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 44.4 Open pose
1920 4.676111258539777 -1.14591 -32.2495 9 18 16 0.84 0.67 0.60 0.60 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 32.3 Open pose
1907 5.587345556395235 -1.06932 -23.1949 10 18 14 0.74 0.50 0.40 0.40 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 44.3 Open pose
1900 6.0276563258047755 -1.16551 -23.1038 12 18 15 0.79 0.50 0.40 0.40 - no geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 35.9 Open pose
1912 5.039316267359537 -1.00483 -25.7535 8 16 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 26.7 Open pose
1919 5.434257203153248 -1.09856 -22.2045 10 17 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.1 Open pose
1902 5.630567537053237 -0.92003 -21.9412 6 12 8 0.42 0.17 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.1 Open pose
1923 5.864979229746702 -1.23435 -27.3576 12 17 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.9 Open pose
1905 6.617086504604854 -0.930072 -22.4767 3 17 16 0.84 0.33 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 56.2 Open pose
1901 6.896311313757925 -1.21307 -35.0679 9 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 43.4 Open pose
1915 7.577789854350557 -1.0176 -31.1107 10 18 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 23.3 Open pose
1910 7.7422434891012255 -0.747677 -17.1323 5 10 6 0.32 0.17 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 45.8 Open pose
1925 8.216376632798024 -0.856888 -21.676 7 14 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 45.5 Open pose
1904 8.392795366508452 -1.14281 -27.0962 11 19 16 0.84 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 51.0 Open pose
1914 8.776662557546942 -0.676322 -16.2686 8 11 7 0.37 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 44.4 Open pose
1911 10.800565018739348 -0.910835 -17.4623 9 19 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 42.0 Open pose
1903 11.45263128079415 -1.18063 -24.7856 6 16 10 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 62.4 Open pose
1909 56.09643293950211 -0.904205 -25.7943 5 17 14 0.74 0.17 0.20 0.60 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1921 56.47377227959744 -0.881143 -19.9215 6 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1926 56.99425094435762 -0.860193 -22.2351 8 16 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1899 57.36146928856934 -1.12834 -24.0899 10 19 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1906 58.642921260641714 -0.985976 -23.9788 6 18 15 0.79 0.33 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
1913 59.112535843240906 -0.965189 -26.9438 10 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1918 63.51969998764817 -0.921725 -20.9104 10 12 12 0.63 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 6 protein clashes Open pose
T09 — T09 28 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
2181 4.179391510526076 -0.58854 -17.313 4 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 33.5 Open pose
2191 4.496058000925784 -0.84101 -21.5086 7 18 18 0.86 0.71 0.67 0.67 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 39.0 Open pose
2185 4.876354185075684 -0.608517 -18.1563 3 12 9 0.43 0.29 0.17 0.17 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 39.2 Open pose
2192 5.526765777704677 -0.773622 -27.4588 10 18 15 0.71 0.29 0.33 0.33 - no geometry warning; 3 clashes; 14 protein contact clashes; high strain Δ 30.4 Open pose
2172 5.3390756881795856 -0.975344 -21.3145 8 18 14 0.67 0.14 0.33 0.33 - yes excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 48.5 Open pose
2174 5.511764687442145 -0.625939 -16.7655 2 11 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 49.4 Open pose
2194 5.927566468026702 -0.680355 -17.2449 3 12 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 49.7 Open pose
2190 6.417768834844766 -0.578027 -15.5097 1 11 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 47.4 Open pose
2176 6.478739717944036 -0.743138 -17.1921 6 12 7 0.33 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.4 Open pose
2175 6.731892497332459 -0.92112 -21.9881 6 20 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.2 Open pose
2189 6.824542230227839 -0.585717 -17.4599 3 11 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 52.0 Open pose
2180 7.277461634943313 -0.784717 -18.3466 7 18 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
2179 7.524279351170433 -0.831906 -20.0475 5 18 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.3 Open pose
2173 7.706817383927939 -0.727578 -17.7891 6 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 49.5 Open pose
2177 7.777516316882465 -0.709844 -20.5324 2 11 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.7 Open pose
2167 7.778937801091088 -0.911586 -19.6782 9 17 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 45.5 Open pose
2183 8.858923698986347 -0.943085 -28.9986 9 18 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 25.8 Open pose
2188 9.770272359686498 -0.932798 -23.2246 6 20 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 42.1 Open pose
2170 10.622870869816254 -0.673838 -17.7764 4 9 6 0.29 0.43 0.33 0.33 - yes excluded; geometry warning; 5 clashes; 4 protein clashes; high strain Δ 47.8 Open pose
2168 10.7215026329293 -0.733978 -16.0802 5 9 6 0.29 0.43 0.33 0.33 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 38.7 Open pose
2186 10.903523465675665 -0.625086 -11.6832 4 9 6 0.29 0.43 0.33 0.33 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 47.0 Open pose
2193 55.517547521145445 -0.586899 -17.363 5 11 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
2182 57.46344588621467 -0.565604 -13.264 4 12 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
2171 57.6608514892545 -0.899245 -15.683 5 20 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
2187 58.26291205848199 -0.912993 -17.7227 7 18 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 4 clashes; 3 protein clashes Open pose
2178 59.36125798232092 -0.586059 -16.3091 3 6 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
2184 60.85739675829807 -0.893116 -19.7937 7 18 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
2169 66.93323580402036 -0.656899 -22.0354 9 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 7 protein clashes Open pose
T12 — T12 16 poses · report dockmulti_91311c650f2e_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
2045 6.765470282494746 -0.997788 -28.9804 9 17 13 0.81 0.42 0.60 0.60 - no geometry warning; 7 clashes; 16 protein contact clashes; high strain Δ 33.4 Open pose
2051 6.053396497266249 -0.901968 -27.7205 13 14 11 0.69 0.42 0.30 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.4 Open pose
2043 6.381612065861738 -0.970733 -27.2792 13 15 12 0.75 0.42 0.30 0.50 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.4 Open pose
2044 6.989994764864935 -0.873434 -21.1262 12 17 12 0.75 0.42 0.30 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.4 Open pose
2056 7.360889702423946 -0.86958 -24.9811 10 17 14 0.88 0.42 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.7 Open pose
2054 7.531424713619112 -0.60093 -16.7342 9 13 9 0.56 0.33 0.30 0.30 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.4 Open pose
2052 7.893269672952159 -0.789502 -20.4165 10 15 11 0.69 0.42 0.30 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.5 Open pose
2058 7.985070798594231 -0.649554 -16.3589 8 11 8 0.50 0.08 0.10 0.10 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.3 Open pose
2050 8.298165168354142 -0.604852 -18.0022 10 14 11 0.69 0.33 0.30 0.30 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 34.7 Open pose
2055 8.351718263584827 -1.00382 -23.418 11 17 14 0.88 0.42 0.30 0.50 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.5 Open pose
2049 8.50326544012737 -0.842452 -22.9939 11 17 14 0.88 0.25 0.30 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.9 Open pose
2048 8.534426270037601 -0.899195 -20.3356 5 14 11 0.69 0.33 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
2046 57.15758523563273 -0.585745 -18.2629 9 12 9 0.56 0.33 0.30 0.30 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2047 57.5806876475554 -0.940515 -26.7888 9 15 12 0.75 0.33 0.20 0.30 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
2053 58.86113337631804 -0.785136 -18.6854 6 16 13 0.81 0.33 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
2057 60.457646134284644 -0.689406 -22.7495 6 16 13 0.81 0.25 0.30 0.40 - yes excluded; geometry warning; 7 clashes; 4 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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⚗ AI Structural Analysis

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