FAIRMol

KB_HAT_172

ID 2140

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (42)
2D structure

SMILES: O=C(N[C@H]1CC[N@@H+]([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1)C1CC1

Formula: C24H28F2N3O3S+ | MW: 476.5690000000003

LogP: 1.8063000000000002 | TPSA: 79.71000000000001

HBA/HBD: 3/3 | RotB: 6

InChIKey: PMHAOOVKDXGPPL-QFIPXVFZSA-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 ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Fluorine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.638356-
DOCK_BASE_INTER_RANK-0.568801-
DOCK_BASE_INTER_RANK-0.537158-
DOCK_BASE_INTER_RANK-0.703616-
DOCK_BASE_INTER_RANK-0.533284-
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_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.289260-
DOCK_FINAL_RANK5.518082-
DOCK_FINAL_RANK4.105352-
DOCK_FINAL_RANK4.591225-
DOCK_FINAL_RANK4.220277-
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:ALA1021-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
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_OVERLAP0.624184-
DOCK_MAX_CLASH_OVERLAP0.614524-
DOCK_MAX_CLASH_OVERLAP0.613399-
DOCK_MAX_CLASH_OVERLAP0.624160-
DOCK_MAX_CLASH_OVERLAP0.624114-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK3.011056-
DOCK_PRE_RANK4.515377-
DOCK_PRE_RANK2.673678-
DOCK_PRE_RANK3.646344-
DOCK_PRE_RANK2.969884-
DOCK_PRIMARY_POSE_ID20920-
DOCK_PRIMARY_POSE_ID23339-
DOCK_PRIMARY_POSE_ID28557-
DOCK_PRIMARY_POSE_ID31398-
DOCK_PRIMARY_POSE_ID42534-
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_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLN341;A:GLU384;A:GLY240;A:LEU25;A:LEU339;A:LEU382;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA90;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;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_SCORE-16.871900-
DOCK_SCORE-12.762400-
DOCK_SCORE-17.767700-
DOCK_SCORE-20.452300-
DOCK_SCORE-16.930600-
DOCK_SCORE_INTER-21.065800-
DOCK_SCORE_INTER-18.770400-
DOCK_SCORE_INTER-17.726200-
DOCK_SCORE_INTER-23.219300-
DOCK_SCORE_INTER-17.598400-
DOCK_SCORE_INTER_KCAL-5.031482-
DOCK_SCORE_INTER_KCAL-4.483235-
DOCK_SCORE_INTER_KCAL-4.233832-
DOCK_SCORE_INTER_KCAL-5.545837-
DOCK_SCORE_INTER_KCAL-4.203307-
DOCK_SCORE_INTER_NORM-0.638356-
DOCK_SCORE_INTER_NORM-0.568801-
DOCK_SCORE_INTER_NORM-0.537158-
DOCK_SCORE_INTER_NORM-0.703616-
DOCK_SCORE_INTER_NORM-0.533284-
DOCK_SCORE_INTRA4.193830-
DOCK_SCORE_INTRA6.008060-
DOCK_SCORE_INTRA-0.041482-
DOCK_SCORE_INTRA2.767070-
DOCK_SCORE_INTRA0.667772-
DOCK_SCORE_INTRA_KCAL1.001680-
DOCK_SCORE_INTRA_KCAL1.435001-
DOCK_SCORE_INTRA_KCAL-0.009908-
DOCK_SCORE_INTRA_KCAL0.660904-
DOCK_SCORE_INTRA_KCAL0.159495-
DOCK_SCORE_INTRA_NORM0.127086-
DOCK_SCORE_INTRA_NORM0.182063-
DOCK_SCORE_INTRA_NORM-0.001257-
DOCK_SCORE_INTRA_NORM0.083850-
DOCK_SCORE_INTRA_NORM0.020236-
DOCK_SCORE_KCAL-4.029786-
DOCK_SCORE_KCAL-3.048248-
DOCK_SCORE_KCAL-4.243744-
DOCK_SCORE_KCAL-4.884950-
DOCK_SCORE_KCAL-4.043806-
DOCK_SCORE_NORM-0.511271-
DOCK_SCORE_NORM-0.386738-
DOCK_SCORE_NORM-0.538415-
DOCK_SCORE_NORM-0.619766-
DOCK_SCORE_NORM-0.513048-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC24H28F2N3O3S+-
DOCK_SOURCE_FORMULAC24H28F2N3O3S+-
DOCK_SOURCE_FORMULAC24H28F2N3O3S+-
DOCK_SOURCE_FORMULAC24H28F2N3O3S+-
DOCK_SOURCE_FORMULAC24H28F2N3O3S+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
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_LOGP1.806300-
DOCK_SOURCE_LOGP1.806300-
DOCK_SOURCE_LOGP1.806300-
DOCK_SOURCE_LOGP1.806300-
DOCK_SOURCE_LOGP1.806300-
DOCK_SOURCE_MW476.569000-
DOCK_SOURCE_MW476.569000-
DOCK_SOURCE_MW476.569000-
DOCK_SOURCE_MW476.569000-
DOCK_SOURCE_MW476.569000-
DOCK_SOURCE_NAMEKB_HAT_172-
DOCK_SOURCE_NAMEKB_HAT_172-
DOCK_SOURCE_NAMEKB_HAT_172-
DOCK_SOURCE_NAMEKB_HAT_172-
DOCK_SOURCE_NAMEKB_HAT_172-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA79.710000-
DOCK_SOURCE_TPSA79.710000-
DOCK_SOURCE_TPSA79.710000-
DOCK_SOURCE_TPSA79.710000-
DOCK_SOURCE_TPSA79.710000-
DOCK_STRAIN_DELTA33.303410-
DOCK_STRAIN_DELTA28.711748-
DOCK_STRAIN_DELTA35.861243-
DOCK_STRAIN_DELTA27.748012-
DOCK_STRAIN_DELTA32.839879-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS476.18139561608996Da
FORMULAC24H28F2N3O3S+-
HBA3-
HBD3-
LOGP1.8063000000000002-
MOL_WEIGHT476.5690000000003g/mol
QED_SCORE0.5951277473533411-
ROTATABLE_BONDS6-
TPSA79.71000000000001A^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
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 4.105352363183208 -17.7677 11 0.73 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 10
native pose available
 4.220277167894967 -16.9306 7 0.54 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 4.289260233823174 -16.8719 13 0.72 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 4.591224847063908 -20.4523 9 0.69 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 5.518082214094418 -12.7624 14 0.88 - Best pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_T14
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
536 4.105352363183208 -0.537158 -17.7677 3 17 11 0.73 0.17 0.40 0.40 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 35.9 Open pose
540 7.217630959987856 -0.515797 -16.7866 6 12 6 0.40 0.33 0.40 0.40 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 36.1 Open pose
538 7.572471507108304 -0.582846 -18.732 4 13 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.1 Open pose
537 8.517146590316624 -0.513832 -14.3737 3 15 10 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.0 Open pose
542 9.302752139244928 -0.628473 -19.1101 6 14 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
541 10.329175105105934 -0.670857 -18.5043 9 15 8 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 34.3 Open pose
539 58.761377767825365 -0.589336 -11.9915 5 17 9 0.60 0.50 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
543 59.86379976509251 -0.565677 -15.8467 6 14 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 4 protein clashes Open pose
T18 — T18 10 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
447 4.220277167894967 -0.533284 -16.9306 2 13 7 0.54 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 32.8 Open pose
441 5.287013845022837 -0.589339 -19.5384 4 18 12 0.92 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.4 Open pose
442 5.430460995856617 -0.526926 -12.9629 5 16 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.5 Open pose
446 5.520170138549389 -0.52964 -15.8311 2 16 11 0.85 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.2 Open pose
450 5.563055230634942 -0.632929 -21.2405 4 13 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.4 Open pose
445 6.336742387742655 -0.561787 -16.576 4 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.7 Open pose
443 7.035268760464952 -0.674333 -20.3464 4 11 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 27.8 Open pose
449 8.186014192146356 -0.554837 -12.9612 5 15 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 23.4 Open pose
448 56.78085831088099 -0.561309 -16.0482 3 13 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
444 57.37963167993555 -0.556889 -15.4713 2 13 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 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
404 4.289260233823174 -0.638356 -16.8719 0 19 13 0.72 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 33.3 Open pose
399 6.175490242642118 -0.632993 -20.6892 2 15 14 0.78 0.40 0.40 0.50 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 41.1 Open pose
403 6.5463174165392815 -0.643821 -20.3501 2 15 14 0.78 0.40 0.40 0.50 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 42.8 Open pose
401 7.2401988669826665 -0.780008 -23.4473 4 18 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.3 Open pose
398 8.058404616300635 -0.648213 -22.2982 2 15 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 25.2 Open pose
405 8.701071449739421 -0.686231 -17.4624 4 19 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.2 Open pose
402 58.18749208777117 -0.658109 -19.837 4 17 14 0.78 0.20 0.20 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
400 62.25262920816178 -0.646917 -19.0735 4 18 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 5 protein clashes Open pose
T15 — T15 8 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
556 4.591224847063908 -0.703616 -20.4523 5 14 9 0.69 - - - - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 27.7 Open pose
554 4.990071883559868 -0.612439 -19.7809 4 14 10 0.77 - - - - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 26.8 Open pose
550 5.476653599129154 -0.653343 -23.243 3 16 11 0.85 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.6 Open pose
557 5.9019553119017525 -0.643705 -17.7879 5 13 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.8 Open pose
551 6.285389399928347 -0.627145 -21.2223 6 13 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.8 Open pose
552 8.923017613925298 -0.5989 -14.8127 3 17 12 0.92 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.5 Open pose
555 57.489806542310816 -0.726407 -22.3564 5 17 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
553 59.78739638833035 -0.609971 -14.9859 4 15 12 0.92 - - - - yes excluded; geometry warning; 8 clashes; 4 protein clashes 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
396 5.518082214094418 -0.568801 -12.7624 4 18 14 0.88 0.17 0.20 0.30 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 28.7 Open pose
397 7.583184237175069 -0.590313 -18.1658 6 18 15 0.94 0.17 0.20 0.30 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.9 Open pose
399 7.96269884970059 -0.662161 -19.0259 9 18 14 0.88 0.33 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.6 Open pose
398 8.702764209307551 -0.812088 -23.905 10 21 15 0.94 0.33 0.50 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 35.1 Open pose
401 10.110560489799541 -0.763306 -20.0688 9 21 15 0.94 0.25 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 42.6 Open pose
394 12.240507368700603 -0.800907 -22.8105 7 20 15 0.94 0.17 0.30 0.30 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 34.6 Open pose
400 58.37257690597757 -0.646575 -17.7908 8 20 16 1.00 0.25 0.30 0.30 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
395 61.35334759697744 -0.511955 -13.914 7 19 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

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3D Conformer

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