FAIRMol

KB_HAT_171

ID 1679

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (52)
2D structure

SMILES: COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C[C@H]([N@H+]2CC[C@H](NC(=O)C4CC4)CC2)C3)c1

Formula: C25H32N3O4S+ | MW: 470.6150000000003

LogP: 1.5367000000000002 | TPSA: 88.94000000000001

HBA/HBD: 4/3 | RotB: 7

InChIKey: LHTVMGXTDAWJKU-JOCHJYFZSA-O

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Aryl ether Ether

Ring system

Benzene ×2 Piperidine Cyclopropane Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.955453-
DOCK_BASE_INTER_RANK-0.688843-
DOCK_BASE_INTER_RANK-0.616694-
DOCK_BASE_INTER_RANK-0.724201-
DOCK_BASE_INTER_RANK-0.700926-
DOCK_BASE_INTER_RANK-0.531388-
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_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.948639-
DOCK_FINAL_RANK4.528322-
DOCK_FINAL_RANK5.450554-
DOCK_FINAL_RANK7.093652-
DOCK_FINAL_RANK6.598142-
DOCK_FINAL_RANK4.456996-
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:ALA1021-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1051-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
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:SER2071-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.613660-
DOCK_MAX_CLASH_OVERLAP0.613361-
DOCK_MAX_CLASH_OVERLAP0.613642-
DOCK_MAX_CLASH_OVERLAP0.613319-
DOCK_MAX_CLASH_OVERLAP0.630629-
DOCK_MAX_CLASH_OVERLAP0.613642-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.934398-
DOCK_PRE_RANK2.850921-
DOCK_PRE_RANK3.935463-
DOCK_PRE_RANK5.907888-
DOCK_PRE_RANK4.919885-
DOCK_PRE_RANK3.097094-
DOCK_PRIMARY_POSE_ID13291-
DOCK_PRIMARY_POSE_ID15621-
DOCK_PRIMARY_POSE_ID20907-
DOCK_PRIMARY_POSE_ID23330-
DOCK_PRIMARY_POSE_ID31383-
DOCK_PRIMARY_POSE_ID42521-
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_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET213;A:NAP301;A:PHE171;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:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ASP105;A:ASP116;A:GLY112;A:ILE106;A:MET113;A:SER109;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCORE-32.202400-
DOCK_SCORE-18.132500-
DOCK_SCORE-18.662200-
DOCK_SCORE-23.478800-
DOCK_SCORE-21.073000-
DOCK_SCORE-18.837900-
DOCK_SCORE_INTER-31.530000-
DOCK_SCORE_INTER-22.731800-
DOCK_SCORE_INTER-20.350900-
DOCK_SCORE_INTER-23.898600-
DOCK_SCORE_INTER-23.130500-
DOCK_SCORE_INTER-17.535800-
DOCK_SCORE_INTER_KCAL-7.530814-
DOCK_SCORE_INTER_KCAL-5.429400-
DOCK_SCORE_INTER_KCAL-4.860731-
DOCK_SCORE_INTER_KCAL-5.708085-
DOCK_SCORE_INTER_KCAL-5.524627-
DOCK_SCORE_INTER_KCAL-4.188356-
DOCK_SCORE_INTER_NORM-0.955453-
DOCK_SCORE_INTER_NORM-0.688843-
DOCK_SCORE_INTER_NORM-0.616694-
DOCK_SCORE_INTER_NORM-0.724201-
DOCK_SCORE_INTER_NORM-0.700926-
DOCK_SCORE_INTER_NORM-0.531388-
DOCK_SCORE_INTRA-0.672413-
DOCK_SCORE_INTRA4.599260-
DOCK_SCORE_INTRA1.688690-
DOCK_SCORE_INTRA0.419873-
DOCK_SCORE_INTRA2.057500-
DOCK_SCORE_INTRA-1.302040-
DOCK_SCORE_INTRA_KCAL-0.160603-
DOCK_SCORE_INTRA_KCAL1.098515-
DOCK_SCORE_INTRA_KCAL0.403337-
DOCK_SCORE_INTRA_KCAL0.100285-
DOCK_SCORE_INTRA_KCAL0.491426-
DOCK_SCORE_INTRA_KCAL-0.310987-
DOCK_SCORE_INTRA_NORM-0.020376-
DOCK_SCORE_INTRA_NORM0.139372-
DOCK_SCORE_INTRA_NORM0.051173-
DOCK_SCORE_INTRA_NORM0.012723-
DOCK_SCORE_INTRA_NORM0.062349-
DOCK_SCORE_INTRA_NORM-0.039456-
DOCK_SCORE_KCAL-7.691414-
DOCK_SCORE_KCAL-4.330875-
DOCK_SCORE_KCAL-4.457392-
DOCK_SCORE_KCAL-5.607817-
DOCK_SCORE_KCAL-5.033202-
DOCK_SCORE_KCAL-4.499357-
DOCK_SCORE_NORM-0.975829-
DOCK_SCORE_NORM-0.549471-
DOCK_SCORE_NORM-0.565521-
DOCK_SCORE_NORM-0.711478-
DOCK_SCORE_NORM-0.638577-
DOCK_SCORE_NORM-0.570844-
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_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA88.940000-
DOCK_SOURCE_TPSA88.940000-
DOCK_SOURCE_TPSA88.940000-
DOCK_SOURCE_TPSA88.940000-
DOCK_SOURCE_TPSA88.940000-
DOCK_SOURCE_TPSA88.940000-
DOCK_STRAIN_DELTA28.904019-
DOCK_STRAIN_DELTA39.956686-
DOCK_STRAIN_DELTA37.251518-
DOCK_STRAIN_DELTA31.762733-
DOCK_STRAIN_DELTA39.970957-
DOCK_STRAIN_DELTA34.665041-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS470.21080392408993Da
FORMULAC25H32N3O4S+-
HBA4-
HBD3-
LOGP1.5367000000000002-
MOL_WEIGHT470.6150000000003g/mol
QED_SCORE0.5728211672232362-
ROTATABLE_BONDS7-
TPSA88.94000000000001A^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 8
native pose available
 4.456996322894289 -18.8379 8 0.62 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 8
native pose available
 4.528322462088256 -18.1325 18 0.86 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 4.948638766001479 -32.2024 14 0.74 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 5.450553624473277 -18.6622 14 0.78 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 10
native pose available
 6.598142479138917 -21.073 11 0.85 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 10
native pose available
 7.093652330376924 -23.4788 15 0.94 - Best pose
T18 — T18 8 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
434 4.456996322894289 -0.531388 -18.8379 2 10 8 0.62 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 34.7 Open pose
437 4.849139461292341 -0.593807 -19.1876 3 15 11 0.85 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 33.7 Open pose
440 6.511761445613525 -0.486658 -14.0877 3 14 9 0.69 - - - - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 37.7 Open pose
438 5.723765445293511 -0.533092 -14.5972 2 14 10 0.77 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.2 Open pose
436 6.72045132913513 -0.594331 -11.3563 2 15 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.0 Open pose
433 8.267285131072356 -0.565958 -17.4953 5 13 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 48.4 Open pose
435 57.424626779536865 -0.586668 -14.174 5 11 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
439 57.50717372986112 -0.590213 -15.6451 4 12 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
T09 — T09 8 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
424 4.528322462088256 -0.688843 -18.1325 2 20 18 0.86 0.29 0.33 0.33 - no geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 40.0 Open pose
422 5.030200640419314 -0.638629 -18.2511 2 14 8 0.38 0.14 0.17 0.17 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 42.7 Open pose
425 5.584263536951543 -0.627099 -19.2035 3 14 8 0.38 0.14 0.17 0.17 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 40.6 Open pose
428 7.446528870819005 -0.836962 -22.2953 4 20 16 0.76 0.00 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.9 Open pose
426 8.164069743370593 -0.51977 -15.9675 7 14 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 49.3 Open pose
423 8.569785298996283 -0.789865 -21.947 6 17 13 0.62 0.14 0.33 0.33 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 33.4 Open pose
421 57.88112885252023 -0.542499 -16.9639 4 13 7 0.33 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
427 58.036760833819315 -0.676412 -13.4779 6 17 13 0.62 0.14 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 1 protein clash 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
438 4.948638766001479 -0.955453 -32.2024 4 16 14 0.74 0.17 0.20 0.20 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 28.9 Open pose
439 5.278968410304379 -0.985977 -28.9249 8 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 34.1 Open pose
440 6.750753314471163 -0.967531 -26.4897 6 19 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 42.2 Open pose
442 8.175013983476727 -0.961746 -29.356 4 16 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 50.7 Open pose
444 8.819832162858637 -0.958514 -27.0437 6 19 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 41.2 Open pose
443 10.208072263639407 -0.955781 -29.9015 6 17 11 0.58 0.50 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
437 59.90977727864694 -0.809152 -24.5361 7 18 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
441 61.23092989594881 -0.968924 -29.5507 6 20 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 4 protein clashes Open pose
T11 — T11 8 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
391 5.450553624473277 -0.616694 -18.6622 2 18 14 0.78 0.40 0.40 0.50 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 37.3 Open pose
393 5.710246405518468 -0.777083 -23.5659 2 17 15 0.83 0.40 0.40 0.50 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 40.5 Open pose
392 6.7715681865957835 -0.662095 -16.4205 1 18 14 0.78 0.20 0.20 0.25 - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 34.7 Open pose
395 8.052655510670427 -0.585368 -17.3389 3 15 13 0.72 0.40 0.40 0.50 - no geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 47.5 Open pose
394 7.55184594641649 -0.691504 -21.9629 3 16 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 47.5 Open pose
396 9.061670445186238 -0.686082 -18.1156 4 18 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 43.6 Open pose
397 58.48498350222056 -0.634866 -20.3938 4 18 13 0.72 0.20 0.20 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
390 59.59261102622274 -0.74573 -23.1418 4 20 12 0.67 0.40 0.40 0.75 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
T15 — T15 10 poses · report dockmulti_91311c650f2e_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
541 6.598142479138917 -0.700926 -21.073 3 17 11 0.85 - - - - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 40.0 Open pose
549 6.252241887285235 -0.613646 -17.5768 4 16 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.2 Open pose
543 6.377444244024381 -0.638333 -18.965 2 18 13 1.00 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.2 Open pose
545 7.234184722469295 -0.637684 -21.1199 2 17 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 25.2 Open pose
548 7.403316755903007 -0.632707 -20.8002 4 16 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.8 Open pose
540 8.30385201927366 -0.723672 -21.3961 5 18 11 0.85 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 41.8 Open pose
544 8.64709174434811 -0.704658 -21.6805 6 18 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 26.7 Open pose
546 9.71834974962832 -0.76395 -23.605 3 18 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.5 Open pose
542 57.947241220805616 -0.687206 -20.3362 3 16 13 1.00 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
547 59.43702208647829 -0.601044 -16.832 5 18 12 0.92 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
T12 — T12 10 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
387 7.093652330376924 -0.724201 -23.4788 8 18 15 0.94 0.33 0.40 0.50 - no geometry warning; 10 clashes; 15 protein contact clashes; high strain Δ 31.8 Open pose
392 7.997241099158538 -0.826412 -24.3048 11 20 15 0.94 0.33 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 38.2 Open pose
390 8.251485434079314 -0.857986 -25.9459 13 18 14 0.88 0.42 0.50 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.1 Open pose
391 8.807668029147248 -0.748717 -22.5146 10 18 14 0.88 0.25 0.30 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.1 Open pose
385 10.08798920369021 -0.616846 -15.9771 7 19 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 51.9 Open pose
389 10.117559782958857 -0.655812 -18.8498 9 19 16 1.00 0.33 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 36.9 Open pose
388 10.964522120209883 -0.775684 -23.2208 9 19 16 1.00 0.33 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 32.0 Open pose
384 12.478635709588078 -0.812216 -22.8974 11 19 16 1.00 0.42 0.50 0.60 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 53.1 Open pose
393 60.33579344457996 -0.792917 -20.1177 11 19 16 1.00 0.33 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
386 60.3976517509893 -0.702436 -12.5469 10 19 14 0.88 0.25 0.40 0.50 - yes excluded; geometry warning; 13 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

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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
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