FAIRMol

NMT-TY0822

ID 1111

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

SMILES: Nc1nc(N)c(NS(=O)(=O)c2ccccc2)c(=O)[nH]1

Formula: C10H11N5O3S | MW: 281.297

LogP: -0.26490000000000014 | TPSA: 143.95999999999998

HBA/HBD: 6/4 | RotB: 3

InChIKey: GHEHXOLLRSQVLP-UHFFFAOYSA-N

Recognized patterns

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

Functional group

Primary amine ×2 Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.632210-
DOCK_BASE_INTER_RANK-1.192890-
DOCK_BASE_INTER_RANK-1.257750-
DOCK_BASE_INTER_RANK-1.694530-
DOCK_BASE_INTER_RANK-1.229080-
DOCK_BASE_INTER_RANK-1.420140-
DOCK_BASE_INTER_RANK-1.503790-
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_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.324285-
DOCK_FINAL_RANK2.029491-
DOCK_FINAL_RANK1.097775-
DOCK_FINAL_RANK1.022758-
DOCK_FINAL_RANK4.247125-
DOCK_FINAL_RANK2.681776-
DOCK_FINAL_RANK1.677371-
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:ALA481-
DOCK_IFP::A:ALA491-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.655131-
DOCK_MAX_CLASH_OVERLAP0.660260-
DOCK_MAX_CLASH_OVERLAP0.660229-
DOCK_MAX_CLASH_OVERLAP0.660233-
DOCK_MAX_CLASH_OVERLAP0.655087-
DOCK_MAX_CLASH_OVERLAP0.661963-
DOCK_MAX_CLASH_OVERLAP0.687448-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.197417-
DOCK_PRE_RANK1.295457-
DOCK_PRE_RANK1.044364-
DOCK_PRE_RANK1.987717-
DOCK_PRE_RANK2.637893-
DOCK_PRE_RANK1.649711-
DOCK_PRE_RANK0.989975-
DOCK_PRIMARY_POSE_ID4368-
DOCK_PRIMARY_POSE_ID14543-
DOCK_PRIMARY_POSE_ID6360-
DOCK_PRIMARY_POSE_ID2372-
DOCK_PRIMARY_POSE_ID3704-
DOCK_PRIMARY_POSE_ID1719-
DOCK_PRIMARY_POSE_ID10569-
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_t06-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t10-
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:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA48;A:ALA49;A:ALA70;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
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_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-27.244400-
DOCK_SCORE-20.002300-
DOCK_SCORE-29.268400-
DOCK_SCORE-29.073600-
DOCK_SCORE-26.084800-
DOCK_SCORE-22.575700-
DOCK_SCORE-23.308800-
DOCK_SCORE_INTER-23.897200-
DOCK_SCORE_INTER-28.572000-
DOCK_SCORE_INTER-23.352600-
DOCK_SCORE_INTER-32.196100-
DOCK_SCORE_INTER-22.665000-
DOCK_SCORE_INTER-26.982600-
DOCK_SCORE_INTER-31.011900-
DOCK_SCORE_INTER_KCAL-5.413445-
DOCK_SCORE_INTER_KCAL-7.407068-
DOCK_SCORE_INTER_KCAL-7.689910-
DOCK_SCORE_INTER_KCAL-6.824308-
DOCK_SCORE_INTER_KCAL-5.577675-
DOCK_SCORE_INTER_KCAL-5.707751-
DOCK_SCORE_INTER_KCAL-6.444686-
DOCK_SCORE_INTER_NORM-1.632210-
DOCK_SCORE_INTER_NORM-1.503790-
DOCK_SCORE_INTER_NORM-1.229080-
DOCK_SCORE_INTER_NORM-1.257750-
DOCK_SCORE_INTER_NORM-1.420140-
DOCK_SCORE_INTER_NORM-1.694530-
DOCK_SCORE_INTER_NORM-1.192890-
DOCK_SCORE_INTRA2.662710-
DOCK_SCORE_INTRA0.897855-
DOCK_SCORE_INTRA0.043786-
DOCK_SCORE_INTRA1.321530-
DOCK_SCORE_INTRA1.938280-
DOCK_SCORE_INTRA1.327550-
DOCK_SCORE_INTRA2.927630-
DOCK_SCORE_INTRA_KCAL0.462950-
DOCK_SCORE_INTRA_KCAL0.010458-
DOCK_SCORE_INTRA_KCAL0.317080-
DOCK_SCORE_INTRA_KCAL0.214449-
DOCK_SCORE_INTRA_KCAL0.635978-
DOCK_SCORE_INTRA_KCAL0.315642-
DOCK_SCORE_INTRA_KCAL0.699253-
DOCK_SCORE_INTRA_NORM0.047255-
DOCK_SCORE_INTRA_NORM0.102015-
DOCK_SCORE_INTRA_NORM0.002305-
DOCK_SCORE_INTRA_NORM0.154086-
DOCK_SCORE_INTRA_NORM0.140143-
DOCK_SCORE_INTRA_NORM0.069554-
DOCK_SCORE_INTRA_NORM0.069871-
DOCK_SCORE_KCAL-4.777469-
DOCK_SCORE_KCAL-6.507216-
DOCK_SCORE_KCAL-5.392116-
DOCK_SCORE_KCAL-6.990640-
DOCK_SCORE_KCAL-5.567214-
DOCK_SCORE_KCAL-6.944113-
DOCK_SCORE_KCAL-6.230250-
DOCK_SCORE_NORM-1.530190-
DOCK_SCORE_NORM-1.188190-
DOCK_SCORE_NORM-1.372880-
DOCK_SCORE_NORM-1.540440-
DOCK_SCORE_NORM-1.433920-
DOCK_SCORE_NORM-1.226780-
DOCK_SCORE_NORM-1.052750-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_FORMULAC10H11N5O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
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_LOGP0.147400-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP-0.264900-
DOCK_SOURCE_LOGP0.147400-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_MW281.297000-
DOCK_SOURCE_NAMENMT-TY0822-
DOCK_SOURCE_NAMENMT-TY0822-
DOCK_SOURCE_NAMENMT-TY0822-
DOCK_SOURCE_NAMENMT-TY0822-
DOCK_SOURCE_NAMENMT-TY0822-
DOCK_SOURCE_NAMENMT-TY0822-
DOCK_SOURCE_NAMENMT-TY0822-
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_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_STRAIN_DELTA31.671612-
DOCK_STRAIN_DELTA21.954129-
DOCK_STRAIN_DELTA25.340876-
DOCK_STRAIN_DELTA30.548584-
DOCK_STRAIN_DELTA34.630236-
DOCK_STRAIN_DELTA36.420132-
DOCK_STRAIN_DELTA22.761198-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT07-
DOCK_TARGETT22-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT03-
DOCK_TARGETT16-
EXACT_MASS281.058260212Da
FORMULAC10H11N5O3S-
HBA6-
HBD4-
LOGP-0.26490000000000014-
MOL_WEIGHT281.297g/mol
QED_SCORE0.6094746177654453-
ROTATABLE_BONDS3-
TPSA143.95999999999998A^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
T07 T07 selection_import_t07 1
native pose available
 1.0227578376082587 -29.0736 12 0.63 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.0977752334667914 -27.2444 13 0.68 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.3242847920907537 -26.0848 7 0.35 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.677371121731007 -20.0023 17 0.81 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.029490729260137 -23.3088 7 0.58 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.6817761148920427 -29.2684 10 0.48 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.247124566588215 -22.5757 10 0.59 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
305 1.0227578376082587 -1.63221 -29.0736 10 13 12 0.63 0.83 0.80 0.80 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 25.3 Open pose
T04 — T04 1 poses · report selection_import_t04
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
339 1.0977752334667914 -1.50379 -27.2444 7 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 36.4 Open pose
T03 — T03 1 poses · report selection_import_t03
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
364 1.3242847920907537 -1.42014 -26.0848 7 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.8 Open 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
318 1.677371121731007 -1.19289 -20.0023 10 17 17 0.81 0.80 1.00 1.00 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.0 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
404 2.029490729260137 -1.22908 -23.3088 8 13 7 0.58 - - - - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.5 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
305 2.6817761148920427 -1.69453 -29.2684 16 20 10 0.48 0.27 0.27 0.27 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.7 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
264 4.247124566588215 -1.25775 -22.5757 14 11 10 0.59 0.31 0.27 0.27 - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.6 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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