FAIRMol

KB_HAT_172

ID 694

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
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-JOCHJYFZSA-O

Recognized patterns

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

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-0.717074-
DOCK_BASE_INTER_RANK-0.911223-
DOCK_BASE_INTER_RANK-0.722711-
DOCK_BASE_INTER_RANK-0.603964-
DOCK_BASE_INTER_RANK-0.571614-
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_COUNT12.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK6.346639-
DOCK_FINAL_RANK4.357694-
DOCK_FINAL_RANK3.884072-
DOCK_FINAL_RANK7.290870-
DOCK_FINAL_RANK5.247009-
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:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3901-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
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_OVERLAP0.623812-
DOCK_MAX_CLASH_OVERLAP0.613613-
DOCK_MAX_CLASH_OVERLAP0.614193-
DOCK_MAX_CLASH_OVERLAP0.726392-
DOCK_MAX_CLASH_OVERLAP0.623312-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.940238-
DOCK_PRE_RANK3.487160-
DOCK_PRE_RANK3.004508-
DOCK_PRE_RANK5.684571-
DOCK_PRE_RANK4.136933-
DOCK_PRIMARY_POSE_ID3808-
DOCK_PRIMARY_POSE_ID13299-
DOCK_PRIMARY_POSE_ID15629-
DOCK_PRIMARY_POSE_ID25817-
DOCK_PRIMARY_POSE_ID35007-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
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:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ARG154;A:ARG277;A:ASN327;A:ASP233;A:ASP332;A:GLU274;A:GLY235;A:GLY236;A:GLY393;A:HIS197;A:LYS69;A:PHE196;A:SER195;A:THR390;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ARG74;A:GLU82;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TRP81;A:VAL88-
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-21.674500-
DOCK_SCORE-30.601600-
DOCK_SCORE-21.745400-
DOCK_SCORE-16.759500-
DOCK_SCORE-17.300900-
DOCK_SCORE_INTER-23.663400-
DOCK_SCORE_INTER-30.070400-
DOCK_SCORE_INTER-23.849500-
DOCK_SCORE_INTER-19.930800-
DOCK_SCORE_INTER-18.863200-
DOCK_SCORE_INTER_KCAL-5.651908-
DOCK_SCORE_INTER_KCAL-7.182195-
DOCK_SCORE_INTER_KCAL-5.696358-
DOCK_SCORE_INTER_KCAL-4.760392-
DOCK_SCORE_INTER_KCAL-4.505400-
DOCK_SCORE_INTER_NORM-0.717074-
DOCK_SCORE_INTER_NORM-0.911223-
DOCK_SCORE_INTER_NORM-0.722711-
DOCK_SCORE_INTER_NORM-0.603964-
DOCK_SCORE_INTER_NORM-0.571614-
DOCK_SCORE_INTRA1.988940-
DOCK_SCORE_INTRA-0.531263-
DOCK_SCORE_INTRA2.104100-
DOCK_SCORE_INTRA3.171320-
DOCK_SCORE_INTRA1.562370-
DOCK_SCORE_INTRA_KCAL0.475050-
DOCK_SCORE_INTRA_KCAL-0.126890-
DOCK_SCORE_INTRA_KCAL0.502556-
DOCK_SCORE_INTRA_KCAL0.757457-
DOCK_SCORE_INTRA_KCAL0.373166-
DOCK_SCORE_INTRA_NORM0.060271-
DOCK_SCORE_INTRA_NORM-0.016099-
DOCK_SCORE_INTRA_NORM0.063761-
DOCK_SCORE_INTRA_NORM0.096101-
DOCK_SCORE_INTRA_NORM0.047345-
DOCK_SCORE_KCAL-5.176868-
DOCK_SCORE_KCAL-7.309070-
DOCK_SCORE_KCAL-5.193802-
DOCK_SCORE_KCAL-4.002940-
DOCK_SCORE_KCAL-4.132251-
DOCK_SCORE_NORM-0.656803-
DOCK_SCORE_NORM-0.927322-
DOCK_SCORE_NORM-0.658951-
DOCK_SCORE_NORM-0.507863-
DOCK_SCORE_NORM-0.524269-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_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_DELTA35.440016-
DOCK_STRAIN_DELTA26.508914-
DOCK_STRAIN_DELTA26.659394-
DOCK_STRAIN_DELTA38.771647-
DOCK_STRAIN_DELTA30.501268-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT16-
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
T09 T09 dockmulti_91311c650f2e_T09 8
native pose available
 3.8840715490426887 -21.7454 15 0.71 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 4.35769441122194 -30.6016 14 0.74 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 5.247009396814082 -17.3009 8 0.67 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 6.346638730015562 -21.6745 19 0.95 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 8
native pose available
 7.290869591443741 -16.7595 10 0.53 - Best 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
432 3.8840715490426887 -0.722711 -21.7454 2 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 26.7 Open pose
429 5.522913112731401 -0.72625 -25.2614 2 18 16 0.76 0.29 0.33 0.33 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 37.8 Open pose
434 6.873496918519347 -0.522811 -16.967 4 14 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.4 Open pose
436 7.10053059660853 -0.772552 -22.9248 4 20 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
430 7.431076745847866 -0.535033 -16.9844 4 14 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 28.4 Open pose
433 10.243289061210085 -0.739347 -22.6327 2 17 17 0.81 0.29 0.33 0.33 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 46.6 Open pose
431 56.8321064935309 -0.711287 -22.8056 5 17 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
435 59.9598923432017 -0.838175 -25.9773 5 17 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 3 protein clashes 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
446 4.35769441122194 -0.911223 -30.6016 3 16 14 0.74 0.17 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 26.5 Open pose
447 5.067846025116949 -0.957055 -28.4693 5 18 13 0.68 0.50 0.40 0.40 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 30.6 Open pose
452 5.1291715272872 -0.775075 -23.3235 5 16 13 0.68 0.17 0.40 0.40 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 33.9 Open pose
450 6.082926958825837 -0.857518 -27.9425 3 15 13 0.68 0.17 0.20 0.20 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 34.2 Open pose
451 6.688316365817855 -0.952365 -30.6657 7 18 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.7 Open pose
448 6.729709980923917 -0.888053 -26.4026 4 18 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.5 Open pose
449 56.36327849321316 -0.800246 -25.344 11 14 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
445 56.75262840181659 -0.841435 -28.3143 8 12 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
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
366 5.247009396814082 -0.571614 -17.3009 2 15 8 0.67 - - - - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 30.5 Open pose
364 6.008765931258514 -0.650242 -20.613 4 10 5 0.42 - - - - no geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 34.6 Open pose
367 6.384760529767993 -0.649129 -19.5902 2 15 12 1.00 - - - - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 34.6 Open pose
361 6.575864139783592 -0.59434 -21.4473 3 19 10 0.83 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 42.1 Open pose
362 6.839393997640773 -0.615709 -17.2499 2 18 10 0.83 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.6 Open pose
365 7.881357062750198 -0.650064 -21.2651 5 11 6 0.50 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
363 56.328610250795435 -0.628498 -20.8925 4 13 5 0.42 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
368 60.39291892413463 -0.592914 -17.4802 3 15 10 0.83 - - - - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
T03 — T03 8 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
490 6.346638730015562 -0.717074 -21.6745 2 19 19 0.95 0.14 0.20 0.20 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 35.4 Open pose
483 6.396892644125071 -0.7221 -24.9222 2 16 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 26.7 Open pose
487 6.806346688093569 -0.731947 -21.4574 3 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.8 Open pose
489 7.659385448545859 -0.751505 -23.7205 3 21 19 0.95 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 35.1 Open pose
485 8.870862631968425 -0.681485 -18.7582 1 21 19 0.95 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 36.0 Open pose
486 9.219719130430658 -0.712182 -19.3634 2 19 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 28.6 Open pose
488 57.71905130971411 -0.649561 -20.7203 3 14 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
484 59.44256791162809 -0.633698 -21.4301 2 15 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
T13 — T13 8 poses · report dockmulti_91311c650f2e_T13
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
368 7.290869591443741 -0.603964 -16.7595 2 18 10 0.53 0.00 0.00 0.00 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 38.8 Open pose
366 9.940726351765546 -0.615714 -20.8153 5 17 10 0.53 0.11 0.14 0.29 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.2 Open pose
363 11.419125882890718 -0.832714 -26.2276 7 19 14 0.74 0.56 0.43 0.57 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 34.6 Open pose
365 11.46264684441211 -0.656114 -20.0149 5 20 14 0.74 0.44 0.43 0.57 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 30.0 Open pose
369 14.18280842945374 -0.776682 -22.8437 5 19 16 0.84 0.44 0.57 0.57 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 36.7 Open pose
370 14.576079944322883 -0.71461 -21.5368 6 20 16 0.84 0.44 0.57 0.57 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 31.9 Open pose
367 63.8296401791971 -0.659495 -20.2432 7 20 14 0.74 0.56 0.57 0.71 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes Open pose
364 64.20129428770224 -0.655235 -19.5358 8 17 15 0.79 0.56 0.71 0.86 - yes excluded; geometry warning; 9 clashes; 6 protein clashes Open pose

Heterocycles & Functional Groups

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3D Conformer

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