FAIRMol

NMT-TY0721

ID 2433

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cn1c(=S)[nH]c(N)c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c1=O

Formula: C11H12N5O5S2+ | MW: 358.3810000000001

LogP: 0.6254900000000002 | TPSA: 150.29000000000002

HBA/HBD: 6/4 | RotB: 4

InChIKey: XJQXPXSRJVTUOS-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.127770-
DOCK_BASE_INTER_RANK-1.046480-
DOCK_BASE_INTER_RANK-1.036280-
DOCK_BASE_INTER_RANK-1.180010-
DOCK_BASE_INTER_RANK-0.894937-
DOCK_BASE_INTER_RANK-0.986659-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK3.410261-
DOCK_FINAL_RANK1.697659-
DOCK_FINAL_RANK0.718421-
DOCK_FINAL_RANK3.495446-
DOCK_FINAL_RANK2.583952-
DOCK_FINAL_RANK3.230305-
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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
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:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL471-
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_OVERLAP0.613048-
DOCK_MAX_CLASH_OVERLAP0.613133-
DOCK_MAX_CLASH_OVERLAP0.611988-
DOCK_MAX_CLASH_OVERLAP0.659073-
DOCK_MAX_CLASH_OVERLAP0.612050-
DOCK_MAX_CLASH_OVERLAP0.611962-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.118570-
DOCK_PRE_RANK0.618704-
DOCK_PRE_RANK2.475053-
DOCK_PRE_RANK1.596595-
DOCK_PRE_RANK3.300689-
DOCK_PRE_RANK3.383124-
DOCK_PRIMARY_POSE_ID10567-
DOCK_PRIMARY_POSE_ID5726-
DOCK_PRIMARY_POSE_ID11858-
DOCK_PRIMARY_POSE_ID9918-
DOCK_PRIMARY_POSE_ID7735-
DOCK_PRIMARY_POSE_ID3700-
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_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLU50;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCORE-22.536300-
DOCK_SCORE-22.952500-
DOCK_SCORE-26.882000-
DOCK_SCORE-21.749800-
DOCK_SCORE-19.711700-
DOCK_SCORE-23.988000-
DOCK_SCORE_INTER-27.140100-
DOCK_SCORE_INTER-25.938700-
DOCK_SCORE_INTER-24.069000-
DOCK_SCORE_INTER-23.834400-
DOCK_SCORE_INTER-22.693200-
DOCK_SCORE_INTER-20.583600-
DOCK_SCORE_INTER_KCAL-4.916311-
DOCK_SCORE_INTER_KCAL-5.420180-
DOCK_SCORE_INTER_KCAL-5.692751-
DOCK_SCORE_INTER_KCAL-5.748784-
DOCK_SCORE_INTER_KCAL-6.482304-
DOCK_SCORE_INTER_KCAL-6.195355-
DOCK_SCORE_INTER_NORM-1.180010-
DOCK_SCORE_INTER_NORM-0.894937-
DOCK_SCORE_INTER_NORM-1.127770-
DOCK_SCORE_INTER_NORM-1.036280-
DOCK_SCORE_INTER_NORM-1.046480-
DOCK_SCORE_INTER_NORM-0.986659-
DOCK_SCORE_INTRA0.258135-
DOCK_SCORE_INTRA1.207360-
DOCK_SCORE_INTRA0.081004-
DOCK_SCORE_INTRA0.871853-
DOCK_SCORE_INTRA2.986170-
DOCK_SCORE_INTRA0.943323-
DOCK_SCORE_INTRA_KCAL0.225309-
DOCK_SCORE_INTRA_KCAL0.019347-
DOCK_SCORE_INTRA_KCAL0.208239-
DOCK_SCORE_INTRA_KCAL0.061655-
DOCK_SCORE_INTRA_KCAL0.288373-
DOCK_SCORE_INTRA_KCAL0.713235-
DOCK_SCORE_INTRA_NORM0.052494-
DOCK_SCORE_INTRA_NORM0.011223-
DOCK_SCORE_INTRA_NORM0.041014-
DOCK_SCORE_INTRA_NORM0.003522-
DOCK_SCORE_INTRA_NORM0.037907-
DOCK_SCORE_INTRA_NORM0.129833-
DOCK_SCORE_KCAL-5.382705-
DOCK_SCORE_KCAL-5.194853-
DOCK_SCORE_KCAL-5.729438-
DOCK_SCORE_KCAL-4.708061-
DOCK_SCORE_KCAL-5.482113-
DOCK_SCORE_KCAL-6.420658-
DOCK_SCORE_NORM-1.168780-
DOCK_SCORE_NORM-0.997935-
DOCK_SCORE_NORM-0.857031-
DOCK_SCORE_NORM-1.042960-
DOCK_SCORE_NORM-0.945645-
DOCK_SCORE_NORM-0.979840-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.090737-
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_NORM0.003945-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H12N5O5S2+-
DOCK_SOURCE_FORMULAC11H12N5O5S2+-
DOCK_SOURCE_FORMULAC11H12N5O5S2+-
DOCK_SOURCE_FORMULAC11H12N5O5S2+-
DOCK_SOURCE_FORMULAC11H12N5O5S2+-
DOCK_SOURCE_FORMULAC11H12N5O5S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP0.625490-
DOCK_SOURCE_LOGP0.625490-
DOCK_SOURCE_LOGP1.037790-
DOCK_SOURCE_LOGP1.037790-
DOCK_SOURCE_LOGP1.037790-
DOCK_SOURCE_LOGP1.037790-
DOCK_SOURCE_MW358.381000-
DOCK_SOURCE_MW358.381000-
DOCK_SOURCE_MW358.381000-
DOCK_SOURCE_MW358.381000-
DOCK_SOURCE_MW358.381000-
DOCK_SOURCE_MW358.381000-
DOCK_SOURCE_NAMENMT-TY0721-
DOCK_SOURCE_NAMENMT-TY0721-
DOCK_SOURCE_NAMENMT-TY0721-
DOCK_SOURCE_NAMENMT-TY0721-
DOCK_SOURCE_NAMENMT-TY0721-
DOCK_SOURCE_NAMENMT-TY0721-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA150.550000-
DOCK_SOURCE_TPSA150.290000-
DOCK_SOURCE_TPSA150.290000-
DOCK_SOURCE_TPSA150.550000-
DOCK_SOURCE_TPSA150.550000-
DOCK_SOURCE_TPSA150.550000-
DOCK_STRAIN_DELTA60.441325-
DOCK_STRAIN_DELTA60.222897-
DOCK_STRAIN_DELTA55.692778-
DOCK_STRAIN_DELTA59.415280-
DOCK_STRAIN_DELTA59.163314-
DOCK_STRAIN_DELTA56.206003-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
DOCK_TARGETT09-
DOCK_TARGETT16-
DOCK_TARGETT12-
DOCK_TARGETT06-
DOCK_TARGETT15-
EXACT_MASS358.02743690409005Da
FORMULAC11H12N5O5S2+-
HBA6-
HBD4-
LOGP0.6254900000000002-
MOL_WEIGHT358.3810000000001g/mol
QED_SCORE0.46199885724564055-
ROTATABLE_BONDS4-
TPSA150.29000000000002A^2

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
T06 T06 selection_import_t06 1
native pose available
 0.71842050332142 -21.7498 15 0.71 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.6976586563695564 -19.7117 8 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.583952437653908 -26.882 15 0.94 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.230305400234512 -22.5363 7 0.58 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.410261348931812 -23.988 10 0.77 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.4954455858005096 -22.9525 18 0.86 - Best pose
T06 — T06 1 poses · report selection_import_t06
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
314 0.71842050332142 -0.986659 -21.7498 5 17 15 0.71 0.20 0.25 0.25 - no geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 55.7 Open pose
T18 — T18 1 poses · report selection_import_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
337 1.6976586563695564 -0.894937 -19.7117 6 11 8 0.62 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 56.2 Open pose
T12 — T12 1 poses · report selection_import_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
283 2.583952437653908 -1.18001 -26.882 11 20 15 0.94 0.50 0.50 0.60 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.2 Open pose
T16 — T16 1 poses · report selection_import_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
402 3.230305400234512 -1.03628 -22.5363 10 16 7 0.58 - - - - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 60.2 Open pose
T15 — T15 1 poses · report selection_import_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
432 3.410261348931812 -1.04648 -23.988 9 14 10 0.77 - - - - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.4 Open pose
T09 — T09 1 poses · report selection_import_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
308 3.4954455858005096 -1.12777 -22.9525 10 18 18 0.86 0.43 0.50 0.50 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 60.4 Open pose
Loading PharmaFP-250 analysis…

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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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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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