FAIRMol

Z49633576

ID 365

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (92)
2D structure

SMILES: O=[N+](O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1

Formula: C17H19N4O8S+ | MW: 439.4260000000003

LogP: 1.0699 | TPSA: 172.0

HBA/HBD: 9/5 | RotB: 6

InChIKey: RNQCELWKBGYWDS-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base

Functional group

Phenol ×3 Sulfonamide Imine Ether

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.696451-
DOCK_BASE_INTER_RANK-1.000600-
DOCK_BASE_INTER_RANK-0.586634-
DOCK_BASE_INTER_RANK-0.640782-
DOCK_BASE_INTER_RANK-0.551673-
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_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.295877-
DOCK_FINAL_RANK9.564311-
DOCK_FINAL_RANK7.285680-
DOCK_FINAL_RANK8.218506-
DOCK_FINAL_RANK6.808134-
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:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU261-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
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_OVERLAP0.635428-
DOCK_MAX_CLASH_OVERLAP0.635693-
DOCK_MAX_CLASH_OVERLAP0.635520-
DOCK_MAX_CLASH_OVERLAP0.635003-
DOCK_MAX_CLASH_OVERLAP0.632308-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK3.504621-
DOCK_PRE_RANK5.668364-
DOCK_PRE_RANK4.841220-
DOCK_PRE_RANK5.402921-
DOCK_PRE_RANK4.114043-
DOCK_PRIMARY_POSE_ID3124-
DOCK_PRIMARY_POSE_ID20266-
DOCK_PRIMARY_POSE_ID30592-
DOCK_PRIMARY_POSE_ID38431-
DOCK_PRIMARY_POSE_ID44560-
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_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;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:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:GLY13;A:GLY15;A:ILE339;A:LEU17;A:LEU26;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1NN=Cc1ccccc1)N1CCOCC1-
DOCK_SCORE-19.272700-
DOCK_SCORE-26.768300-
DOCK_SCORE-17.914300-
DOCK_SCORE-18.705100-
DOCK_SCORE-16.867100-
DOCK_SCORE_INTER-20.893500-
DOCK_SCORE_INTER-30.018000-
DOCK_SCORE_INTER-17.599000-
DOCK_SCORE_INTER-19.223500-
DOCK_SCORE_INTER-16.550200-
DOCK_SCORE_INTER_KCAL-4.990329-
DOCK_SCORE_INTER_KCAL-7.169679-
DOCK_SCORE_INTER_KCAL-4.203451-
DOCK_SCORE_INTER_KCAL-4.591456-
DOCK_SCORE_INTER_KCAL-3.952949-
DOCK_SCORE_INTER_NORM-0.696451-
DOCK_SCORE_INTER_NORM-1.000600-
DOCK_SCORE_INTER_NORM-0.586634-
DOCK_SCORE_INTER_NORM-0.640782-
DOCK_SCORE_INTER_NORM-0.551673-
DOCK_SCORE_INTRA1.620880-
DOCK_SCORE_INTRA3.249730-
DOCK_SCORE_INTRA-0.315289-
DOCK_SCORE_INTRA0.518399-
DOCK_SCORE_INTRA-0.316920-
DOCK_SCORE_INTRA_KCAL0.387141-
DOCK_SCORE_INTRA_KCAL0.776185-
DOCK_SCORE_INTRA_KCAL-0.075306-
DOCK_SCORE_INTRA_KCAL0.123818-
DOCK_SCORE_INTRA_KCAL-0.075695-
DOCK_SCORE_INTRA_NORM0.054029-
DOCK_SCORE_INTRA_NORM0.108324-
DOCK_SCORE_INTRA_NORM-0.010510-
DOCK_SCORE_INTRA_NORM0.017280-
DOCK_SCORE_INTRA_NORM-0.010564-
DOCK_SCORE_KCAL-4.603207-
DOCK_SCORE_KCAL-6.393501-
DOCK_SCORE_KCAL-4.278759-
DOCK_SCORE_KCAL-4.467638-
DOCK_SCORE_KCAL-4.028639-
DOCK_SCORE_NORM-0.642422-
DOCK_SCORE_NORM-0.892276-
DOCK_SCORE_NORM-0.597144-
DOCK_SCORE_NORM-0.623502-
DOCK_SCORE_NORM-0.562237-
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_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_FORMULAC17H19N4O8S+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_LOGP1.069900-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_MW439.426000-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_SOURCE_TPSA172.000000-
DOCK_STRAIN_DELTA58.520938-
DOCK_STRAIN_DELTA76.932448-
DOCK_STRAIN_DELTA52.741003-
DOCK_STRAIN_DELTA58.926409-
DOCK_STRAIN_DELTA56.901521-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS439.09181098808995Da
FORMULAC17H19N4O8S+-
HBA9-
HBD5-
LOGP1.0699-
MOL_WEIGHT439.4260000000003g/mol
QED_SCORE0.2506444221512362-
ROTATABLE_BONDS6-
TPSA172.0A^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 16
native pose available
 6.295877370067094 -19.2727 16 0.76 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 20
native pose available
 6.808133998607078 -16.8671 6 0.46 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 20
native pose available
 7.285680141355931 -17.9143 8 0.53 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 8.218506015259742 -18.7051 7 0.58 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 20
native pose available
 9.564310511207653 -26.7683 14 0.82 - Best pose
T02 — T02 16 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
3124 6.295877370067094 -0.696451 -19.2727 9 17 16 0.76 0.80 0.80 0.80 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 58.5 Open pose
3130 6.9632946252033925 -0.697498 -18.0306 5 15 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 66.4 Open pose
3127 7.599707419109729 -0.772785 -23.3363 7 21 21 1.00 0.60 0.60 0.60 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 63.9 Open pose
3123 8.483886171404388 -0.72105 -19.2432 7 19 16 0.76 0.00 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 77.5 Open pose
3135 9.425864072156948 -0.743025 -19.5187 8 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 59.4 Open pose
3120 9.61925820766485 -0.666055 -19.2666 5 18 18 0.86 0.60 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 62.1 Open pose
3121 9.824051642108731 -0.794231 -18.6003 5 15 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 74.4 Open pose
3129 10.161690480018477 -0.671008 -15.7662 6 20 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 65.7 Open pose
3125 10.737835877975314 -0.858251 -17.4184 6 18 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 72.6 Open pose
3134 11.061852578648924 -0.676695 -19.1869 8 15 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 63.2 Open pose
3128 11.292919671388965 -0.669744 -13.2971 7 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 84.0 Open pose
3126 11.308001891821279 -0.655425 -19.9645 8 15 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 64.1 Open pose
3133 11.794460599093012 -0.743281 -20.9552 7 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 63.6 Open pose
3132 11.958818467076998 -0.731221 -14.0359 11 18 18 0.86 0.80 0.80 0.80 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 82.6 Open pose
3131 12.461876513843908 -0.72109 -20.3585 8 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 63.4 Open pose
3122 16.73134085960009 -0.688391 -9.75152 10 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 83.1 Open pose
T18 — T18 20 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
2473 6.808133998607078 -0.551673 -16.8671 4 11 6 0.46 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 56.9 Open pose
2472 7.324207501762537 -0.537004 -17.4321 4 13 8 0.62 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 58.0 Open pose
2459 7.638570477503393 -0.522016 -14.1117 6 8 7 0.54 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 72.7 Open pose
2474 8.219299935155892 -0.631142 -19.3098 8 13 8 0.62 - - - - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 56.4 Open pose
2464 9.54791973399677 -0.672014 -18.6638 8 13 8 0.62 - - - - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 66.6 Open pose
2458 8.76445757426265 -0.575363 -10.3554 9 13 7 0.54 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 56.6 Open pose
2475 9.472434729527537 -0.596083 -18.6023 5 9 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 67.5 Open pose
2462 9.476793846257072 -0.540963 -16.486 5 11 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 70.2 Open pose
2460 9.503668501326196 -0.650167 -17.2135 11 13 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 67.5 Open pose
2469 9.83287477938047 -0.722846 -19.1394 4 9 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 74.7 Open pose
2470 9.83499808974204 -0.540844 -14.8691 10 13 6 0.46 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 60.3 Open pose
2456 9.958279159402338 -0.592806 -16.1706 7 13 7 0.54 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 53.4 Open pose
2463 10.239972077468863 -0.663342 -16.5444 6 13 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 66.9 Open pose
2468 10.72351950907359 -0.572984 -12.7477 3 11 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 67.8 Open pose
2465 10.766295096421096 -0.625046 -17.6566 8 10 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 58.0 Open pose
2467 10.99313623388659 -0.503446 -12.4903 12 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 72.9 Open pose
2471 12.018985593565697 -0.568975 -15.8006 8 10 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 58.3 Open pose
2466 12.225317229079625 -0.55098 -17.001 7 9 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 57.6 Open pose
2457 14.093545067326719 -0.66659 -17.3631 12 14 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 66.2 Open pose
2461 15.062455708847455 -0.70897 -14.8086 13 15 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 81.6 Open pose
T14 — T14 20 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
2571 7.285680141355931 -0.586634 -17.9143 8 11 8 0.53 0.17 0.20 0.40 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 52.7 Open pose
2575 7.9557076002846685 -0.599059 -12.7707 12 11 7 0.47 0.33 0.60 0.60 - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 62.3 Open pose
2569 9.686072297210382 -0.652432 -16.1623 12 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 13 clashes; 13 protein contact clashes; high strain Δ 72.5 Open pose
2572 8.611183229365924 -0.648299 -14.0161 11 16 8 0.53 0.50 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 63.3 Open pose
2570 11.445046643045393 -0.937785 -28.2148 10 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 59.4 Open pose
2576 11.558628341217677 -0.800992 -23.7782 11 11 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 58.0 Open pose
2573 11.609385264679847 -0.803779 -19.9608 8 11 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 71.0 Open pose
2577 11.62334496488648 -0.66847 -13.3651 9 12 9 0.60 0.33 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 68.5 Open pose
2578 12.030161604755897 -0.948154 -25.0121 11 11 7 0.47 0.17 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 68.0 Open pose
2568 12.076405498362949 -0.785222 -14.8026 10 12 8 0.53 0.50 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 73.9 Open pose
2563 12.086507602404822 -0.810112 -21.8885 9 13 9 0.60 0.17 0.20 0.40 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 59.4 Open pose
2562 12.41167513344388 -0.927457 -26.947 10 12 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 61.7 Open pose
2561 12.845143688204033 -0.753363 -20.9285 9 11 9 0.60 0.33 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 67.4 Open pose
2565 13.465062290098023 -0.883083 -23.9766 11 13 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 61.3 Open pose
2574 14.121754603381422 -0.99373 -21.2529 7 13 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 69.8 Open pose
2580 14.540112176663769 -0.835537 -22.3016 11 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 70.4 Open pose
2564 14.733142181430566 -0.966448 -17.5877 12 10 5 0.33 0.00 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 76.5 Open pose
2567 14.766486258898281 -0.837556 -18.3578 9 12 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 67.1 Open pose
2579 16.913522661048972 -0.772962 -19.5654 11 14 8 0.53 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 70.6 Open pose
2566 16.96788739397944 -1.08753 -25.5876 11 12 8 0.53 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 86.5 Open pose
T16 — T16 16 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
3790 8.218506015259742 -0.640782 -18.7051 6 14 7 0.58 - - - - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 58.9 Open pose
3796 9.491523492956123 -0.651175 -18.3293 6 14 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 57.3 Open pose
3793 9.707636213929204 -0.649512 -18.2449 5 12 5 0.42 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 63.1 Open pose
3785 10.410123649233253 -0.662548 -14.1279 8 12 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 68.2 Open pose
3789 10.70830765809999 -0.646223 -16.5686 5 15 6 0.50 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 67.8 Open pose
3783 10.845311364917691 -0.651721 -23.9081 4 13 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 51.6 Open pose
3786 11.028169552966563 -0.914409 -20.3444 11 15 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 75.6 Open pose
3791 11.356284987679011 -0.692612 -18.3684 9 14 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 73.6 Open pose
3794 11.52310240780739 -0.646738 -10.854 5 11 5 0.42 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 72.2 Open pose
3798 11.549969744463542 -0.692871 -21.6505 5 11 5 0.42 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 56.4 Open pose
3792 12.633348515045277 -0.698461 -12.5926 9 12 4 0.33 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 71.6 Open pose
3788 12.795045619607112 -0.783584 -18.9299 8 11 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 67.8 Open pose
3784 12.847681546217828 -0.786836 -22.1847 8 12 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 60.0 Open pose
3795 13.08187952988852 -0.726788 -17.0065 8 10 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 61.0 Open pose
3787 13.264504310221655 -0.58424 -19.7332 5 12 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 58.8 Open pose
3797 15.241262854262974 -0.621283 -16.8765 6 11 5 0.42 - - - - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 60.9 Open pose
T10 — T10 20 poses · report dockmulti_91311c650f2e_T10
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
2460 9.564310511207653 -1.0006 -26.7683 16 15 14 0.82 0.46 0.45 0.55 - no geometry warning; 11 clashes; 14 protein contact clashes; high strain Δ 76.9 Open pose
2467 10.059031063840727 -0.80553 -17.4705 11 15 14 0.82 0.54 0.64 0.73 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 70.2 Open pose
2472 10.63971532852515 -0.82369 -17.3772 11 14 13 0.76 0.54 0.55 0.64 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 71.5 Open pose
2462 11.02970951423594 -0.939282 -16.8838 11 15 14 0.82 0.46 0.55 0.64 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 72.3 Open pose
2478 11.050864156103948 -1.02922 -26.6538 16 16 15 0.88 0.38 0.45 0.55 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 75.6 Open pose
2466 11.255004512884282 -1.00623 -24.9449 15 15 14 0.82 0.62 0.64 0.73 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 69.6 Open pose
2464 12.067519576840764 -1.03684 -25.0444 11 15 14 0.82 0.54 0.73 0.82 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 70.3 Open pose
2470 12.492296588734252 -0.945234 -26.8733 14 15 14 0.82 0.69 0.64 0.73 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 61.9 Open pose
2469 12.625113292161394 -0.997166 -25.6855 14 15 14 0.82 0.54 0.55 0.55 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 75.3 Open pose
2476 12.876698519527642 -0.752541 -15.4204 11 13 12 0.71 0.46 0.36 0.45 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 73.2 Open pose
2474 13.198876154414352 -0.923164 -28.3825 10 14 14 0.82 0.46 0.55 0.64 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 61.1 Open pose
2477 13.20206426322922 -0.787341 -16.0805 11 13 13 0.76 0.62 0.64 0.73 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 67.1 Open pose
2479 13.207830179132879 -1.01849 -27.3883 16 14 13 0.76 0.46 0.55 0.55 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 72.0 Open pose
2473 13.877809610020845 -0.860078 -21.8126 16 13 12 0.71 0.46 0.45 0.45 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 69.1 Open pose
2468 14.415133278053776 -0.873247 -18.5513 9 13 13 0.76 0.54 0.55 0.64 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 81.8 Open pose
2461 14.652464383062 -0.992007 -27.4865 13 13 12 0.71 0.62 0.55 0.73 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 71.3 Open pose
2471 16.05996121946078 -0.975885 -25.9831 12 13 12 0.71 0.62 0.55 0.64 - yes excluded; geometry warning; 11 clashes; 5 protein clashes; high strain Δ 66.2 Open pose
2465 16.728695882517684 -0.831688 -18.7577 13 14 13 0.76 0.69 0.64 0.73 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 88.4 Open pose
2475 17.55834171012527 -0.838536 -19.6294 16 16 15 0.88 0.54 0.55 0.64 - yes excluded; geometry warning; 14 clashes; 5 protein clashes; high strain Δ 61.9 Open pose
2463 20.21088384240141 -0.727952 -13.7406 16 16 15 0.88 0.62 0.64 0.64 - yes excluded; geometry warning; 14 clashes; 6 protein clashes; high strain Δ 73.1 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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