FAIRMol

Z20127922

ID 3133

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

SMILES: O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1

Formula: C27H26N4O3S2 | MW: 518.6640000000002

LogP: 4.368900000000004 | TPSA: 86.37

HBA/HBD: 5/1 | RotB: 7

InChIKey: ZDEUJCDZABHIFL-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×3 β-Turn mimetic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Sulfonamide Sulfide

Ring system

Benzene ×3 Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.028180-
DOCK_BASE_INTER_RANK-0.654945-
DOCK_BASE_INTER_RANK-0.619624-
DOCK_BASE_INTER_RANK-0.630998-
DOCK_BASE_INTER_RANK-0.539639-
DOCK_BASE_INTER_RANK-0.923151-
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_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.348687-
DOCK_FINAL_RANK2.681308-
DOCK_FINAL_RANK2.681297-
DOCK_FINAL_RANK2.242959-
DOCK_FINAL_RANK2.976194-
DOCK_FINAL_RANK3.703549-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A: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_OVERLAP0.623070-
DOCK_MAX_CLASH_OVERLAP0.623153-
DOCK_MAX_CLASH_OVERLAP0.623032-
DOCK_MAX_CLASH_OVERLAP0.623062-
DOCK_MAX_CLASH_OVERLAP0.630266-
DOCK_MAX_CLASH_OVERLAP0.623138-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.310380-
DOCK_PRE_RANK2.647892-
DOCK_PRE_RANK2.633788-
DOCK_PRE_RANK2.208191-
DOCK_PRE_RANK2.949060-
DOCK_PRE_RANK3.667799-
DOCK_PRIMARY_POSE_ID5399-
DOCK_PRIMARY_POSE_ID10812-
DOCK_PRIMARY_POSE_ID11509-
DOCK_PRIMARY_POSE_ID12190-
DOCK_PRIMARY_POSE_ID13548-
DOCK_PRIMARY_POSE_ID14915-
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_t08-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:ASN91;A:GLY214;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:ARG287;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE199;A:LEU227;A:LEU332;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1-
DOCK_SCORE-37.730100-
DOCK_SCORE-24.386900-
DOCK_SCORE-21.667700-
DOCK_SCORE-24.421700-
DOCK_SCORE-21.211400-
DOCK_SCORE-32.156100-
DOCK_SCORE_INTER-37.014400-
DOCK_SCORE_INTER-23.578000-
DOCK_SCORE_INTER-22.306500-
DOCK_SCORE_INTER-22.715900-
DOCK_SCORE_INTER-19.427000-
DOCK_SCORE_INTER-33.233400-
DOCK_SCORE_INTER_KCAL-8.840741-
DOCK_SCORE_INTER_KCAL-5.631511-
DOCK_SCORE_INTER_KCAL-5.327818-
DOCK_SCORE_INTER_KCAL-5.425602-
DOCK_SCORE_INTER_KCAL-4.640061-
DOCK_SCORE_INTER_KCAL-7.937665-
DOCK_SCORE_INTER_NORM-1.028180-
DOCK_SCORE_INTER_NORM-0.654945-
DOCK_SCORE_INTER_NORM-0.619624-
DOCK_SCORE_INTER_NORM-0.630998-
DOCK_SCORE_INTER_NORM-0.539639-
DOCK_SCORE_INTER_NORM-0.923151-
DOCK_SCORE_INTRA-0.715697-
DOCK_SCORE_INTRA-0.808905-
DOCK_SCORE_INTRA0.638739-
DOCK_SCORE_INTRA-1.705740-
DOCK_SCORE_INTRA-1.784370-
DOCK_SCORE_INTRA1.077320-
DOCK_SCORE_INTRA_KCAL-0.170941-
DOCK_SCORE_INTRA_KCAL-0.193204-
DOCK_SCORE_INTRA_KCAL0.152560-
DOCK_SCORE_INTRA_KCAL-0.407409-
DOCK_SCORE_INTRA_KCAL-0.426190-
DOCK_SCORE_INTRA_KCAL0.257314-
DOCK_SCORE_INTRA_NORM-0.019880-
DOCK_SCORE_INTRA_NORM-0.022470-
DOCK_SCORE_INTRA_NORM0.017743-
DOCK_SCORE_INTRA_NORM-0.047382-
DOCK_SCORE_INTRA_NORM-0.049566-
DOCK_SCORE_INTRA_NORM0.029926-
DOCK_SCORE_KCAL-9.011683-
DOCK_SCORE_KCAL-5.824714-
DOCK_SCORE_KCAL-5.175243-
DOCK_SCORE_KCAL-5.833025-
DOCK_SCORE_KCAL-5.066258-
DOCK_SCORE_KCAL-7.680356-
DOCK_SCORE_NORM-1.048060-
DOCK_SCORE_NORM-0.677414-
DOCK_SCORE_NORM-0.601881-
DOCK_SCORE_NORM-0.678379-
DOCK_SCORE_NORM-0.589204-
DOCK_SCORE_NORM-0.893225-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC27H26N4O3S2-
DOCK_SOURCE_FORMULAC27H26N4O3S2-
DOCK_SOURCE_FORMULAC27H26N4O3S2-
DOCK_SOURCE_FORMULAC27H26N4O3S2-
DOCK_SOURCE_FORMULAC27H26N4O3S2-
DOCK_SOURCE_FORMULAC27H26N4O3S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.368900-
DOCK_SOURCE_LOGP4.368900-
DOCK_SOURCE_LOGP4.368900-
DOCK_SOURCE_LOGP4.368900-
DOCK_SOURCE_LOGP4.368900-
DOCK_SOURCE_LOGP4.368900-
DOCK_SOURCE_MW518.664000-
DOCK_SOURCE_MW518.664000-
DOCK_SOURCE_MW518.664000-
DOCK_SOURCE_MW518.664000-
DOCK_SOURCE_MW518.664000-
DOCK_SOURCE_MW518.664000-
DOCK_SOURCE_NAMEZ20127922-
DOCK_SOURCE_NAMEZ20127922-
DOCK_SOURCE_NAMEZ20127922-
DOCK_SOURCE_NAMEZ20127922-
DOCK_SOURCE_NAMEZ20127922-
DOCK_SOURCE_NAMEZ20127922-
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_TPSA86.370000-
DOCK_SOURCE_TPSA86.370000-
DOCK_SOURCE_TPSA86.370000-
DOCK_SOURCE_TPSA86.370000-
DOCK_SOURCE_TPSA86.370000-
DOCK_SOURCE_TPSA86.370000-
DOCK_STRAIN_DELTA28.629035-
DOCK_STRAIN_DELTA25.734494-
DOCK_STRAIN_DELTA33.535807-
DOCK_STRAIN_DELTA26.559908-
DOCK_STRAIN_DELTA21.582963-
DOCK_STRAIN_DELTA27.146770-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS518.1446326920001Da
FORMULAC27H26N4O3S2-
HBA5-
HBD1-
LOGP4.368900000000004-
MOL_WEIGHT518.6640000000002g/mol
QED_SCORE0.36737859590849753-
ROTATABLE_BONDS7-
TPSA86.37A^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
T18 T18 selection_import_t18 1
native pose available
 2.242959162236587 -24.4217 11 0.85 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.348686823393062 -37.7301 13 0.68 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.6812968608128886 -21.6677 7 0.58 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.681307657453689 -24.3869 10 0.83 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.976194309743088 -21.2114 6 0.75 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.703549043285708 -32.1561 18 0.86 - Best 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
669 2.242959162236587 -0.630998 -24.4217 2 16 11 0.85 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 26.6 Open pose
T08 — T08 1 poses · report selection_import_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
658 2.348686823393062 -1.02818 -37.7301 4 16 13 0.68 0.33 0.40 0.60 - no geometry warning; 15 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 28.6 Open pose
T17 — T17 1 poses · report selection_import_t17
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
666 2.6812968608128886 -0.619624 -21.6677 4 24 7 0.58 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.5 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
647 2.681307657453689 -0.654945 -24.3869 1 15 10 0.83 - - - - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 25.7 Open pose
T20 — T20 1 poses · report selection_import_t20
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
669 2.976194309743088 -0.539639 -21.2114 3 15 6 0.75 0.50 1.00 1.00 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 21.6 Open pose
T22 — T22 1 poses · report selection_import_t22
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
677 3.703549043285708 -0.923151 -32.1561 6 23 18 0.86 0.40 0.45 0.45 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 27.1 Open pose
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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

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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