FAIRMol

NMT-TY0404

ID 2338

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Nc1[nH]c(=S)[nH]c(=O)c1NS(=O)(=O)c1ccccc1

Formula: C10H10N4O3S2 | MW: 298.349

LogP: 0.8154900000000003 | TPSA: 120.83999999999997

HBA/HBD: 5/4 | RotB: 3

InChIKey: DVTIXOHXBHIQMV-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.333380-
DOCK_BASE_INTER_RANK-1.634550-
DOCK_BASE_INTER_RANK-1.199980-
DOCK_BASE_INTER_RANK-1.102840-
DOCK_BASE_INTER_RANK-1.443740-
DOCK_BASE_INTER_RANK-1.048160-
DOCK_BASE_INTER_RANK-1.443480-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK2.970470-
DOCK_FINAL_RANK2.069354-
DOCK_FINAL_RANK3.892181-
DOCK_FINAL_RANK1.499994-
DOCK_FINAL_RANK2.789455-
DOCK_FINAL_RANK0.004259-
DOCK_FINAL_RANK5.237778-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
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:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
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:TYR2101-
DOCK_IFP::B:TYR691-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624585-
DOCK_MAX_CLASH_OVERLAP0.624525-
DOCK_MAX_CLASH_OVERLAP0.623721-
DOCK_MAX_CLASH_OVERLAP0.623642-
DOCK_MAX_CLASH_OVERLAP0.623761-
DOCK_MAX_CLASH_OVERLAP0.690009-
DOCK_MAX_CLASH_OVERLAP0.624568-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.041145-
DOCK_PRE_RANK-0.017811-
DOCK_PRE_RANK2.766683-
DOCK_PRE_RANK2.942699-
DOCK_PRE_RANK3.870076-
DOCK_PRE_RANK1.477547-
DOCK_PRE_RANK5.194795-
DOCK_PRIMARY_POSE_ID6323-
DOCK_PRIMARY_POSE_ID10535-
DOCK_PRIMARY_POSE_ID14497-
DOCK_PRIMARY_POSE_ID13204-
DOCK_PRIMARY_POSE_ID11818-
DOCK_PRIMARY_POSE_ID3660-
DOCK_PRIMARY_POSE_ID9883-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY15;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER464;A:THR463-
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_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-19.473100-
DOCK_SCORE-22.053700-
DOCK_SCORE-23.543600-
DOCK_SCORE-27.365700-
DOCK_SCORE-27.357100-
DOCK_SCORE-18.527700-
DOCK_SCORE-29.029800-
DOCK_SCORE_INTER-20.953900-
DOCK_SCORE_INTER-27.426000-
DOCK_SCORE_INTER-31.056400-
DOCK_SCORE_INTER-27.431100-
DOCK_SCORE_INTER-22.799700-
DOCK_SCORE_INTER-25.334300-
DOCK_SCORE_INTER-19.915100-
DOCK_SCORE_INTER_KCAL-6.050996-
DOCK_SCORE_INTER_KCAL-4.756642-
DOCK_SCORE_INTER_KCAL-5.445617-
DOCK_SCORE_INTER_KCAL-7.417697-
DOCK_SCORE_INTER_KCAL-6.550590-
DOCK_SCORE_INTER_KCAL-5.004755-
DOCK_SCORE_INTER_KCAL-6.551809-
DOCK_SCORE_INTER_NORM-1.443740-
DOCK_SCORE_INTER_NORM-1.634550-
DOCK_SCORE_INTER_NORM-1.102840-
DOCK_SCORE_INTER_NORM-1.333380-
DOCK_SCORE_INTER_NORM-1.443480-
DOCK_SCORE_INTER_NORM-1.048160-
DOCK_SCORE_INTER_NORM-1.199980-
DOCK_SCORE_INTRA1.790630-
DOCK_SCORE_INTRA1.480780-
DOCK_SCORE_INTRA0.074083-
DOCK_SCORE_INTRA0.745958-
DOCK_SCORE_INTRA0.060389-
DOCK_SCORE_INTRA1.387400-
DOCK_SCORE_INTRA2.026680-
DOCK_SCORE_INTRA_KCAL0.427685-
DOCK_SCORE_INTRA_KCAL0.484064-
DOCK_SCORE_INTRA_KCAL0.014424-
DOCK_SCORE_INTRA_KCAL0.353678-
DOCK_SCORE_INTRA_KCAL0.331375-
DOCK_SCORE_INTRA_KCAL0.178169-
DOCK_SCORE_INTRA_KCAL0.017694-
DOCK_SCORE_INTRA_NORM0.106667-
DOCK_SCORE_INTRA_NORM0.003178-
DOCK_SCORE_INTRA_NORM0.094244-
DOCK_SCORE_INTRA_NORM0.073021-
DOCK_SCORE_INTRA_NORM0.003899-
DOCK_SCORE_INTRA_NORM0.077936-
DOCK_SCORE_INTRA_NORM0.039261-
DOCK_SCORE_KCAL-6.536188-
DOCK_SCORE_KCAL-6.534134-
DOCK_SCORE_KCAL-4.651072-
DOCK_SCORE_KCAL-6.933652-
DOCK_SCORE_KCAL-5.623295-
DOCK_SCORE_KCAL-5.267438-
DOCK_SCORE_KCAL-4.425267-
DOCK_SCORE_NORM-1.439850-
DOCK_SCORE_NORM-1.440300-
DOCK_SCORE_NORM-1.527880-
DOCK_SCORE_NORM-1.024900-
DOCK_SCORE_NORM-0.975142-
DOCK_SCORE_NORM-1.160720-
DOCK_SCORE_NORM-1.239140-
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_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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_FORMULAC10H10N4O3S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
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_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.227790-
DOCK_SOURCE_LOGP0.815490-
DOCK_SOURCE_LOGP1.227790-
DOCK_SOURCE_LOGP0.815490-
DOCK_SOURCE_LOGP0.815490-
DOCK_SOURCE_LOGP1.227790-
DOCK_SOURCE_LOGP0.815490-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_MW298.349000-
DOCK_SOURCE_NAMENMT-TY0404-
DOCK_SOURCE_NAMENMT-TY0404-
DOCK_SOURCE_NAMENMT-TY0404-
DOCK_SOURCE_NAMENMT-TY0404-
DOCK_SOURCE_NAMENMT-TY0404-
DOCK_SOURCE_NAMENMT-TY0404-
DOCK_SOURCE_NAMENMT-TY0404-
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_RINGS2.000000-
DOCK_SOURCE_TPSA120.840000-
DOCK_SOURCE_TPSA121.100000-
DOCK_SOURCE_TPSA120.840000-
DOCK_SOURCE_TPSA120.840000-
DOCK_SOURCE_TPSA120.840000-
DOCK_SOURCE_TPSA121.100000-
DOCK_SOURCE_TPSA121.100000-
DOCK_STRAIN_DELTA22.336427-
DOCK_STRAIN_DELTA17.714792-
DOCK_STRAIN_DELTA18.023462-
DOCK_STRAIN_DELTA31.196032-
DOCK_STRAIN_DELTA17.742929-
DOCK_STRAIN_DELTA18.286606-
DOCK_STRAIN_DELTA22.031318-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT20-
DOCK_TARGETT10-
DOCK_TARGETT15-
DOCK_TARGETT06-
DOCK_TARGETT22-
DOCK_TARGETT18-
DOCK_TARGETT16-
EXACT_MASS298.01943218Da
FORMULAC10H10N4O3S2-
HBA5-
HBD4-
LOGP0.8154900000000003-
MOL_WEIGHT298.349g/mol
QED_SCORE0.6249672229153732-
ROTATABLE_BONDS3-
TPSA120.83999999999997A^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
 0.004259456452601552 -22.0537 15 0.71 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.499994412154343 -19.4731 7 0.54 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.0693543880229 -27.3657 10 0.77 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.7894550963165585 -18.5277 5 0.62 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.970470011926121 -27.3571 7 0.58 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.892181034674322 -23.5436 10 0.59 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.237778050113307 -29.0298 12 0.57 - 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
274 0.004259456452601552 -1.19998 -22.0537 7 16 15 0.71 0.20 0.25 0.50 - no geometry warning; 7 clashes; 2 protein contact clashes; 1 cofactor-context clash 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
297 1.499994412154343 -1.10284 -19.4731 9 11 7 0.54 - - - - no geometry warning; 6 clashes; 1 protein clash 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
397 2.0693543880229 -1.44348 -27.3657 9 14 10 0.77 - - - - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.3 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
325 2.7894550963165585 -1.04816 -18.5277 5 9 5 0.62 0.50 1.00 1.00 - no geometry warning; 8 clashes; 2 protein clashes 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
370 2.970470011926121 -1.44374 -27.3571 8 14 7 0.58 - - - - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.0 Open pose
T10 — T10 1 poses · report selection_import_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
227 3.892181034674322 -1.33338 -23.5436 14 11 10 0.59 0.31 0.27 0.36 - no geometry warning; 6 clashes; 3 protein clashes 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
259 5.237778050113307 -1.63455 -29.0298 12 17 12 0.57 0.47 0.45 0.45 - no geometry warning; 9 clashes; 4 protein clashes; high strain Δ 31.2 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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