FAIRMol

Z49582732

ID 443

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (44)
2D structure

SMILES: COc1ccccc1NS(=O)(=O)c1cc([N+](=O)O)ccc1N/N=C\c1c(C)[nH]c2ccccc12

Formula: C23H22N5O5S+ | MW: 480.5260000000001

LogP: 4.531320000000003 | TPSA: 135.89

HBA/HBD: 6/4 | RotB: 8

InChIKey: VJAUVCDAKMDMJH-OYKKKHCWSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base

Functional group

Sulfonamide Aryl ether Imine Ether

Ring system

Benzene ×3 Indole Pyrrole Isoindole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.597946-
DOCK_BASE_INTER_RANK-0.736386-
DOCK_BASE_INTER_RANK-0.939239-
DOCK_BASE_INTER_RANK-0.816482-
DOCK_BASE_INTER_RANK-0.684534-
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_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK8.561225-
DOCK_FINAL_RANK9.332053-
DOCK_FINAL_RANK10.348808-
DOCK_FINAL_RANK10.075590-
DOCK_FINAL_RANK9.351778-
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:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
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_MAX_CLASH_OVERLAP0.638710-
DOCK_MAX_CLASH_OVERLAP0.638629-
DOCK_MAX_CLASH_OVERLAP0.657891-
DOCK_MAX_CLASH_OVERLAP0.638544-
DOCK_MAX_CLASH_OVERLAP0.720662-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK5.158724-
DOCK_PRE_RANK6.076829-
DOCK_PRE_RANK6.609787-
DOCK_PRE_RANK6.447930-
DOCK_PRE_RANK5.993570-
DOCK_PRIMARY_POSE_ID3178-
DOCK_PRIMARY_POSE_ID12646-
DOCK_PRIMARY_POSE_ID15024-
DOCK_PRIMARY_POSE_ID25273-
DOCK_PRIMARY_POSE_ID52746-
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_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCORE-15.692100-
DOCK_SCORE-19.192700-
DOCK_SCORE-28.146400-
DOCK_SCORE-25.097900-
DOCK_SCORE-18.706000-
DOCK_SCORE_INTER-20.330200-
DOCK_SCORE_INTER-25.037100-
DOCK_SCORE_INTER-31.934100-
DOCK_SCORE_INTER-27.760400-
DOCK_SCORE_INTER-23.274100-
DOCK_SCORE_INTER_KCAL-4.855787-
DOCK_SCORE_INTER_KCAL-5.980011-
DOCK_SCORE_INTER_KCAL-7.627332-
DOCK_SCORE_INTER_KCAL-6.630460-
DOCK_SCORE_INTER_KCAL-5.558926-
DOCK_SCORE_INTER_NORM-0.597946-
DOCK_SCORE_INTER_NORM-0.736386-
DOCK_SCORE_INTER_NORM-0.939239-
DOCK_SCORE_INTER_NORM-0.816482-
DOCK_SCORE_INTER_NORM-0.684534-
DOCK_SCORE_INTRA4.638060-
DOCK_SCORE_INTRA5.844460-
DOCK_SCORE_INTRA3.787740-
DOCK_SCORE_INTRA2.662470-
DOCK_SCORE_INTRA4.568130-
DOCK_SCORE_INTRA_KCAL1.107782-
DOCK_SCORE_INTRA_KCAL1.395926-
DOCK_SCORE_INTRA_KCAL0.904687-
DOCK_SCORE_INTRA_KCAL0.635920-
DOCK_SCORE_INTRA_KCAL1.091080-
DOCK_SCORE_INTRA_NORM0.136414-
DOCK_SCORE_INTRA_NORM0.171896-
DOCK_SCORE_INTRA_NORM0.111404-
DOCK_SCORE_INTRA_NORM0.078308-
DOCK_SCORE_INTRA_NORM0.134357-
DOCK_SCORE_KCAL-3.747995-
DOCK_SCORE_KCAL-4.584100-
DOCK_SCORE_KCAL-6.722655-
DOCK_SCORE_KCAL-5.994533-
DOCK_SCORE_KCAL-4.467853-
DOCK_SCORE_NORM-0.461533-
DOCK_SCORE_NORM-0.564491-
DOCK_SCORE_NORM-0.827835-
DOCK_SCORE_NORM-0.738174-
DOCK_SCORE_NORM-0.550177-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22N5O5S+-
DOCK_SOURCE_FORMULAC23H22N5O5S+-
DOCK_SOURCE_FORMULAC23H22N5O5S+-
DOCK_SOURCE_FORMULAC23H22N5O5S+-
DOCK_SOURCE_FORMULAC23H22N5O5S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.531320-
DOCK_SOURCE_LOGP4.531320-
DOCK_SOURCE_LOGP4.531320-
DOCK_SOURCE_LOGP4.531320-
DOCK_SOURCE_LOGP4.531320-
DOCK_SOURCE_MW480.526000-
DOCK_SOURCE_MW480.526000-
DOCK_SOURCE_MW480.526000-
DOCK_SOURCE_MW480.526000-
DOCK_SOURCE_MW480.526000-
DOCK_SOURCE_NAMEZ49582732-
DOCK_SOURCE_NAMEZ49582732-
DOCK_SOURCE_NAMEZ49582732-
DOCK_SOURCE_NAMEZ49582732-
DOCK_SOURCE_NAMEZ49582732-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA135.890000-
DOCK_SOURCE_TPSA135.890000-
DOCK_SOURCE_TPSA135.890000-
DOCK_SOURCE_TPSA135.890000-
DOCK_SOURCE_TPSA135.890000-
DOCK_STRAIN_DELTA68.708351-
DOCK_STRAIN_DELTA66.253739-
DOCK_STRAIN_DELTA74.317025-
DOCK_STRAIN_DELTA72.461000-
DOCK_STRAIN_DELTA67.970132-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT21-
EXACT_MASS480.1336162240901Da
FORMULAC23H22N5O5S+-
HBA6-
HBD4-
LOGP4.531320000000003-
MOL_WEIGHT480.5260000000001g/mol
QED_SCORE0.21606468183201544-
ROTATABLE_BONDS8-
TPSA135.89A^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
T02 T02 dockmulti_91311c650f2e_T02 10
native pose available
 8.561225452286191 -15.6921 17 0.81 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 8
native pose available
 9.332053475094035 -19.1927 14 0.74 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 10
native pose available
 9.351777890041042 -18.706 13 0.93 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 10.075589793746309 -25.0979 14 0.88 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 10.34880812517319 -28.1464 13 0.68 - Best pose
T02 — T02 10 poses · report dockmulti_91311c650f2e_T02
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
3178 8.561225452286191 -0.597946 -15.6921 4 19 17 0.81 0.40 0.40 0.40 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 68.7 Open pose
3181 9.178150742018827 -0.6968 -22.311 2 20 19 0.90 0.40 0.40 0.40 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 72.3 Open pose
3176 9.273427524404912 -0.730579 -13.7786 3 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 75.9 Open pose
3177 11.008975613395442 -0.668741 -20.0653 2 20 18 0.86 0.40 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 62.4 Open pose
3183 11.16436584579619 -0.646548 -16.6086 3 18 15 0.71 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 77.6 Open pose
3182 11.635782916121967 -0.704824 -20.8652 3 19 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 80.4 Open pose
3184 11.675325310296653 -0.602876 -11.5392 3 18 14 0.67 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 71.4 Open pose
3180 13.337831595790384 -0.705517 -17.5048 6 16 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 67.7 Open pose
3179 13.78453648987174 -0.780503 -24.7605 3 18 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 63.9 Open pose
3175 14.759476767944397 -0.678912 -19.8678 3 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 62.0 Open pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_T07
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
2208 9.332053475094035 -0.736386 -19.1927 0 16 14 0.74 0.00 0.00 0.00 - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 66.3 Open pose
2207 10.594814460347544 -0.556055 -6.93792 4 17 16 0.84 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 72.7 Open pose
2210 10.97681039861124 -0.851627 -19.6831 4 16 14 0.74 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 83.8 Open pose
2206 11.203053045338944 -0.735342 -14.6301 1 14 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 70.5 Open pose
2211 11.59640554655577 -0.746348 -22.7449 3 17 17 0.89 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 61.8 Open pose
2212 12.961329528483635 -0.749899 -18.6328 1 14 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 61.4 Open pose
2209 15.542191551637483 -0.691434 -20.8054 4 16 16 0.84 0.17 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 60.7 Open pose
2205 16.369266440136705 -0.589797 -8.40918 6 18 12 0.63 0.00 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 79.9 Open pose
T21 — T21 10 poses · report dockmulti_91311c650f2e_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
2890 9.351777890041042 -0.684534 -18.706 7 18 13 0.93 0.33 0.44 0.38 - no geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 68.0 Open pose
2884 9.695369144262646 -0.55047 -14.5265 9 16 11 0.79 0.42 0.44 0.50 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 74.9 Open pose
2887 10.712734239227101 -0.636859 -18.0653 11 13 11 0.79 0.25 0.22 0.25 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 66.5 Open pose
2888 11.866923259069576 -0.727557 -22.9649 10 14 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 72.3 Open pose
2881 11.985767806692772 -0.688236 -20.3951 8 17 12 0.86 0.50 0.44 0.38 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 67.4 Open pose
2883 12.448929720311018 -0.63381 -20.5646 9 16 12 0.86 0.42 0.44 0.38 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 56.5 Open pose
2886 12.883497375178285 -0.722445 -21.2426 11 18 13 0.93 0.50 0.44 0.38 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 77.0 Open pose
2882 13.1402612192278 -0.595169 -7.89714 7 18 13 0.93 0.42 0.44 0.38 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 85.1 Open pose
2885 13.202474894798751 -0.68163 -22.734 9 17 13 0.93 0.50 0.44 0.38 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 61.5 Open pose
2889 13.228627783853733 -0.760975 -21.4321 9 17 12 0.86 0.50 0.44 0.38 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 65.8 Open pose
T12 — T12 8 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
2330 10.075589793746309 -0.816482 -25.0979 11 14 14 0.88 0.50 0.50 0.50 - no geometry warning; 18 clashes; 12 protein contact clashes; high strain Δ 72.5 Open pose
2326 9.179645142698693 -0.663474 -17.5578 8 15 12 0.75 0.50 0.50 0.50 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 57.9 Open pose
2325 10.22054777738333 -0.717665 -21.9072 11 17 14 0.88 0.58 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 66.2 Open pose
2329 10.580682134405247 -0.739363 -24.0846 9 15 12 0.75 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 77.4 Open pose
2328 10.648916877177417 -0.637867 -17.8702 8 14 11 0.69 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 69.9 Open pose
2331 11.017205893859852 -0.765682 -21.5174 10 17 14 0.88 0.50 0.50 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 68.7 Open pose
2332 11.806130018933356 -0.711398 -19.8184 9 18 15 0.94 0.42 0.50 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 64.6 Open pose
2327 11.88393810217282 -0.75158 -20.667 10 17 14 0.88 0.50 0.40 0.50 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 62.3 Open pose
T08 — T08 8 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
2171 10.34880812517319 -0.939239 -28.1464 11 15 13 0.68 0.67 0.60 0.60 - no geometry warning; 16 clashes; 14 protein contact clashes; high strain Δ 74.3 Open pose
2174 10.544682831572473 -0.77176 -22.7559 6 11 8 0.42 0.17 0.20 0.20 - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 81.8 Open pose
2173 11.038656642582188 -0.789011 -28.5754 8 17 17 0.89 0.33 0.60 0.80 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 69.6 Open pose
2175 11.611438314020434 -0.778434 -17.8094 13 17 15 0.79 0.67 0.60 0.80 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 72.1 Open pose
2169 11.796479552715045 -0.78653 -16.841 10 17 15 0.79 0.33 0.60 0.80 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 78.8 Open pose
2168 11.805667118246944 -0.923673 -25.9456 9 16 14 0.74 0.83 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 67.1 Open pose
2170 12.024862324890075 -0.847577 -27.4326 7 15 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 59.2 Open pose
2172 13.641360761219438 -0.910092 -28.0326 7 15 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 73.5 Open pose

Heterocycles & Functional Groups

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Drug Similarity

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

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