FAIRMol

NMT-TY0662

ID 3608

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

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)nc(O)[nH]c2=O)cc1

Formula: C12H13N5O5S | MW: 339.333

LogP: -0.18310000000000137 | TPSA: 167.26999999999998

HBA/HBD: 7/5 | RotB: 4

InChIKey: DZSVMCXBRGZSSF-UHFFFAOYSA-N

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 Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×5 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Phenol Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.041810-
DOCK_BASE_INTER_RANK-1.015980-
DOCK_BASE_INTER_RANK-0.908412-
DOCK_BASE_INTER_RANK-0.911070-
DOCK_BASE_INTER_RANK-1.064190-
DOCK_BASE_INTER_RANK-1.409330-
DOCK_BASE_INTER_RANK-1.374390-
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_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.583038-
DOCK_FINAL_RANK2.564496-
DOCK_FINAL_RANK0.973310-
DOCK_FINAL_RANK1.321760-
DOCK_FINAL_RANK2.549092-
DOCK_FINAL_RANK4.379667-
DOCK_FINAL_RANK4.737161-
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:ALA241-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.677957-
DOCK_MAX_CLASH_OVERLAP0.649029-
DOCK_MAX_CLASH_OVERLAP0.653990-
DOCK_MAX_CLASH_OVERLAP0.654020-
DOCK_MAX_CLASH_OVERLAP0.671178-
DOCK_MAX_CLASH_OVERLAP0.671220-
DOCK_MAX_CLASH_OVERLAP0.671146-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK0.542672-
DOCK_PRE_RANK2.529613-
DOCK_PRE_RANK0.932522-
DOCK_PRE_RANK1.277469-
DOCK_PRE_RANK2.509788-
DOCK_PRE_RANK4.283824-
DOCK_PRE_RANK4.678702-
DOCK_PRIMARY_POSE_ID7088-
DOCK_PRIMARY_POSE_ID10564-
DOCK_PRIMARY_POSE_ID11832-
DOCK_PRIMARY_POSE_ID13873-
DOCK_PRIMARY_POSE_ID14538-
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_t11-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASP127;A:GLN124;A:HIS144;A:ILE126;A:ILE48;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA77;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:MET70;A:PHE83;A:SER76;A:TRP81;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU39;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cc(NS(=O)(=O)c2ccccc2)c(=O)[nH]1-
DOCK_SCAFFOLDO=c1[nH]cc(NS(=O)(=O)c2ccccc2)c(=O)[nH]1-
DOCK_SCAFFOLDO=c1[nH]cc(NS(=O)(=O)c2ccccc2)c(=O)[nH]1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-23.067300-
DOCK_SCORE-21.549000-
DOCK_SCORE-18.696100-
DOCK_SCORE-18.479000-
DOCK_SCORE-25.992200-
DOCK_SCORE-26.968000-
DOCK_SCORE-30.006000-
DOCK_SCORE_INTER-23.961700-
DOCK_SCORE_INTER-23.367500-
DOCK_SCORE_INTER-20.893500-
DOCK_SCORE_INTER-20.954600-
DOCK_SCORE_INTER-24.476400-
DOCK_SCORE_INTER-32.414600-
DOCK_SCORE_INTER-31.611100-
DOCK_SCORE_INTER_KCAL-5.723156-
DOCK_SCORE_INTER_KCAL-5.581234-
DOCK_SCORE_INTER_KCAL-4.990329-
DOCK_SCORE_INTER_KCAL-5.004922-
DOCK_SCORE_INTER_KCAL-5.846090-
DOCK_SCORE_INTER_KCAL-7.742098-
DOCK_SCORE_INTER_KCAL-7.550185-
DOCK_SCORE_INTER_NORM-1.041810-
DOCK_SCORE_INTER_NORM-1.015980-
DOCK_SCORE_INTER_NORM-0.908412-
DOCK_SCORE_INTER_NORM-0.911070-
DOCK_SCORE_INTER_NORM-1.064190-
DOCK_SCORE_INTER_NORM-1.409330-
DOCK_SCORE_INTER_NORM-1.374390-
DOCK_SCORE_INTRA0.890008-
DOCK_SCORE_INTRA1.818440-
DOCK_SCORE_INTRA2.197400-
DOCK_SCORE_INTRA2.475660-
DOCK_SCORE_INTRA-1.515790-
DOCK_SCORE_INTRA5.446580-
DOCK_SCORE_INTRA1.605040-
DOCK_SCORE_INTRA_KCAL0.212575-
DOCK_SCORE_INTRA_KCAL0.434327-
DOCK_SCORE_INTRA_KCAL0.524840-
DOCK_SCORE_INTRA_KCAL0.591301-
DOCK_SCORE_INTRA_KCAL-0.362040-
DOCK_SCORE_INTRA_KCAL1.300894-
DOCK_SCORE_INTRA_KCAL0.383357-
DOCK_SCORE_INTRA_NORM0.038696-
DOCK_SCORE_INTRA_NORM0.079062-
DOCK_SCORE_INTRA_NORM0.095539-
DOCK_SCORE_INTRA_NORM0.107637-
DOCK_SCORE_INTRA_NORM-0.065904-
DOCK_SCORE_INTRA_NORM0.236808-
DOCK_SCORE_INTRA_NORM0.069784-
DOCK_SCORE_KCAL-5.509532-
DOCK_SCORE_KCAL-5.146892-
DOCK_SCORE_KCAL-4.465489-
DOCK_SCORE_KCAL-4.413635-
DOCK_SCORE_KCAL-6.208133-
DOCK_SCORE_KCAL-6.441199-
DOCK_SCORE_KCAL-7.166813-
DOCK_SCORE_NORM-1.002930-
DOCK_SCORE_NORM-0.936915-
DOCK_SCORE_NORM-0.812873-
DOCK_SCORE_NORM-0.803433-
DOCK_SCORE_NORM-1.130090-
DOCK_SCORE_NORM-1.172520-
DOCK_SCORE_NORM-1.304610-
DOCK_SCORE_RESTR0.004385-
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_NORM0.000191-
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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_FORMULAC12H13N5O5S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
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_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_LOGP-0.595400-
DOCK_SOURCE_LOGP-0.595400-
DOCK_SOURCE_LOGP-0.595400-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_LOGP-0.183100-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_MW339.333000-
DOCK_SOURCE_NAMENMT-TY0662-
DOCK_SOURCE_NAMENMT-TY0662-
DOCK_SOURCE_NAMENMT-TY0662-
DOCK_SOURCE_NAMENMT-TY0578-
DOCK_SOURCE_NAMENMT-TY0578-
DOCK_SOURCE_NAMENMT-TY0578-
DOCK_SOURCE_NAMENMT-TY0662-
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_TPSA167.270000-
DOCK_SOURCE_TPSA167.010000-
DOCK_SOURCE_TPSA167.010000-
DOCK_SOURCE_TPSA167.010000-
DOCK_SOURCE_TPSA167.270000-
DOCK_SOURCE_TPSA167.270000-
DOCK_SOURCE_TPSA167.270000-
DOCK_STRAIN_DELTA29.780740-
DOCK_STRAIN_DELTA26.629406-
DOCK_STRAIN_DELTA30.012200-
DOCK_STRAIN_DELTA31.885950-
DOCK_STRAIN_DELTA29.191131-
DOCK_STRAIN_DELTA54.208277-
DOCK_STRAIN_DELTA38.767045-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT22-
DOCK_TARGETT22-
EXACT_MASS339.063739516Da
FORMULAC12H13N5O5S-
HBA7-
HBD5-
LOGP-0.18310000000000137-
MOL_WEIGHT339.333g/mol
QED_SCORE0.5144174577400799-
ROTATABLE_BONDS4-
TPSA167.26999999999998A^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
T11 T11 selection_import_t11 1
native pose available
 0.5830381536909487 -23.0673 8 0.44 - Best pose
T18 T18 selection_import_t18 2
native pose available
 0.9733101179093773 -18.6961 7 0.54 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.5490921636830532 -25.9922 12 0.86 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.564496477601504 -21.549 6 0.50 - Best pose
T22 T22 selection_import_t22 2
native pose available
 4.379667419655693 -26.968 13 0.62 - Best pose
T11 — T11 1 poses · report selection_import_t11
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 0.5830381536909487 -1.04181 -23.0673 5 15 8 0.44 0.00 0.00 0.00 - no geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 29.8 Open pose
T18 — T18 2 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
333 0.9733101179093773 -0.908412 -18.6961 7 9 7 0.54 - - - - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 30.0 Open pose
311 1.3217602217415956 -0.91107 -18.479 8 9 7 0.54 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 31.9 Open pose
T21 — T21 1 poses · report selection_import_t21
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
315 2.5490921636830532 -1.06419 -25.9922 10 15 12 0.86 0.33 0.33 0.38 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 29.2 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
399 2.564496477601504 -1.01598 -21.549 10 10 6 0.50 - - - - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.6 Open pose
T22 — T22 2 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
282 4.379667419655693 -1.40933 -26.968 16 20 13 0.62 0.20 0.18 0.27 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 54.2 Open pose
300 4.737160626904453 -1.37439 -30.006 16 19 11 0.52 0.33 0.36 0.45 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 38.8 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

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

Loading…

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.
Loading…