FAIRMol

NMT-TY0935

ID 604

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

SMILES: Nc1cccc(S(=O)(=O)Nc2c(N)[nH]c(SCC(=O)O)nc2=O)c1

Formula: C12H13N5O5S2 | MW: 371.40000000000015

LogP: -0.08820000000000056 | TPSA: 181.26

HBA/HBD: 8/5 | RotB: 6

InChIKey: ALCOJKJIXBNNQY-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Carboxylic acid Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.371310-
DOCK_BASE_INTER_RANK-1.270000-
DOCK_BASE_INTER_RANK-1.313240-
DOCK_BASE_INTER_RANK-1.326840-
DOCK_BASE_INTER_RANK-1.184730-
DOCK_BASE_INTER_RANK-1.338650-
DOCK_BASE_INTER_RANK-1.002830-
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_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK2.713556-
DOCK_FINAL_RANK5.305683-
DOCK_FINAL_RANK3.721457-
DOCK_FINAL_RANK2.422985-
DOCK_FINAL_RANK2.655208-
DOCK_FINAL_RANK0.533311-
DOCK_FINAL_RANK2.492061-
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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.668282-
DOCK_MAX_CLASH_OVERLAP0.668202-
DOCK_MAX_CLASH_OVERLAP0.650544-
DOCK_MAX_CLASH_OVERLAP0.663542-
DOCK_MAX_CLASH_OVERLAP0.663523-
DOCK_MAX_CLASH_OVERLAP0.663554-
DOCK_MAX_CLASH_OVERLAP0.663495-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.647227-
DOCK_PRE_RANK2.641923-
DOCK_PRE_RANK2.437469-
DOCK_PRE_RANK5.241480-
DOCK_PRE_RANK0.457475-
DOCK_PRE_RANK2.357077-
DOCK_PRE_RANK2.570465-
DOCK_PRIMARY_POSE_ID7098-
DOCK_PRIMARY_POSE_ID1056-
DOCK_PRIMARY_POSE_ID3005-
DOCK_PRIMARY_POSE_ID5046-
DOCK_PRIMARY_POSE_ID12485-
DOCK_PRIMARY_POSE_ID7740-
DOCK_PRIMARY_POSE_ID394-
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_t01-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSC:ALA365;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LYS198;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
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_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-31.203600-
DOCK_SCORE-31.666000-
DOCK_SCORE-30.930700-
DOCK_SCORE-23.430100-
DOCK_SCORE-27.207400-
DOCK_SCORE-31.404500-
DOCK_SCORE-30.585200-
DOCK_SCORE_INTER-32.911300-
DOCK_SCORE_INTER-32.127500-
DOCK_SCORE_INTER-31.844100-
DOCK_SCORE_INTER-31.517800-
DOCK_SCORE_INTER-30.480100-
DOCK_SCORE_INTER-24.068000-
DOCK_SCORE_INTER-28.433600-
DOCK_SCORE_INTER_KCAL-7.280050-
DOCK_SCORE_INTER_KCAL-7.673525-
DOCK_SCORE_INTER_KCAL-6.791252-
DOCK_SCORE_INTER_KCAL-7.527900-
DOCK_SCORE_INTER_KCAL-5.748546-
DOCK_SCORE_INTER_KCAL-7.605836-
DOCK_SCORE_INTER_KCAL-7.860732-
DOCK_SCORE_INTER_NORM-1.184730-
DOCK_SCORE_INTER_NORM-1.338650-
DOCK_SCORE_INTER_NORM-1.326840-
DOCK_SCORE_INTER_NORM-1.313240-
DOCK_SCORE_INTER_NORM-1.270000-
DOCK_SCORE_INTER_NORM-1.002830-
DOCK_SCORE_INTER_NORM-1.371310-
DOCK_SCORE_INTRA0.587120-
DOCK_SCORE_INTRA0.723057-
DOCK_SCORE_INTRA-0.105053-
DOCK_SCORE_INTRA1.245300-
DOCK_SCORE_INTRA1.216200-
DOCK_SCORE_INTRA0.637807-
DOCK_SCORE_INTRA0.640498-
DOCK_SCORE_INTRA_KCAL0.140231-
DOCK_SCORE_INTRA_KCAL0.152338-
DOCK_SCORE_INTRA_KCAL0.290485-
DOCK_SCORE_INTRA_KCAL0.297435-
DOCK_SCORE_INTRA_KCAL0.172699-
DOCK_SCORE_INTRA_KCAL-0.025091-
DOCK_SCORE_INTRA_KCAL0.152980-
DOCK_SCORE_INTRA_NORM0.050675-
DOCK_SCORE_INTRA_NORM0.030127-
DOCK_SCORE_INTRA_NORM0.024463-
DOCK_SCORE_INTRA_NORM0.026575-
DOCK_SCORE_INTRA_NORM-0.004377-
DOCK_SCORE_INTRA_NORM0.026687-
DOCK_SCORE_INTRA_NORM0.051888-
DOCK_SCORE_KCAL-7.452855-
DOCK_SCORE_KCAL-7.387674-
DOCK_SCORE_KCAL-5.596186-
DOCK_SCORE_KCAL-7.305153-
DOCK_SCORE_KCAL-7.563297-
DOCK_SCORE_KCAL-6.498379-
DOCK_SCORE_KCAL-7.500839-
DOCK_SCORE_NORM-1.133640-
DOCK_SCORE_NORM-1.288780-
DOCK_SCORE_NORM-1.274380-
DOCK_SCORE_NORM-0.976256-
DOCK_SCORE_NORM-1.300150-
DOCK_SCORE_NORM-1.319420-
DOCK_SCORE_NORM-1.308520-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.010024-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000418-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP0.324100-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP0.324100-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_NAMENMT-TY0935-
DOCK_SOURCE_NAMENMT-TY0935-
DOCK_SOURCE_NAMENMT-TY0935-
DOCK_SOURCE_NAMENMT-TY0935-
DOCK_SOURCE_NAMENMT-TY0935-
DOCK_SOURCE_NAMENMT-TY0935-
DOCK_SOURCE_NAMENMT-TY0935-
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_TPSA181.520000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.520000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_STRAIN_DELTA36.977821-
DOCK_STRAIN_DELTA45.600378-
DOCK_STRAIN_DELTA41.331660-
DOCK_STRAIN_DELTA49.867238-
DOCK_STRAIN_DELTA44.516329-
DOCK_STRAIN_DELTA42.074632-
DOCK_STRAIN_DELTA46.264339-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT05-
DOCK_TARGETT11-
DOCK_TARGETT19-
DOCK_TARGETT12-
DOCK_TARGETT02-
DOCK_TARGETT08-
EXACT_MASS371.03581051599997Da
FORMULAC12H13N5O5S2-
HBA8-
HBD5-
LOGP-0.08820000000000056-
MOL_WEIGHT371.40000000000015g/mol
QED_SCORE0.26313315854862024-
ROTATABLE_BONDS6-
TPSA181.26A^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
T08 T08 selection_import_t08 1
native pose available
 0.533310912213591 -31.4045 10 0.53 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.4229849265643146 -31.2036 10 0.59 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.4920610579289906 -30.9307 10 0.48 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.655208282126105 -23.4301 12 0.67 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.713556183495945 -31.666 8 0.30 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.7214565768930665 -27.2074 11 0.52 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.305683077493436 -30.5852 15 0.94 - Best 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
305 0.533310912213591 -1.33865 -31.4045 12 12 10 0.53 0.67 0.60 0.80 - no geometry warning; 9 clashes; 4 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 46.3 Open pose
T05 — T05 1 poses · report selection_import_t05
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
295 2.4229849265643146 -1.32684 -31.2036 12 14 10 0.59 0.57 0.67 0.80 - no geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 42.1 Open pose
T02 — T02 1 poses · report selection_import_t02
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
378 2.4920610579289906 -1.31324 -30.9307 8 14 10 0.48 0.20 0.40 0.40 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.0 Open 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
324 2.655208282126105 -1.00283 -23.4301 7 17 12 0.67 0.40 0.40 0.50 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 49.9 Open pose
T19 — T19 1 poses · report selection_import_t19
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
284 2.713556183495945 -1.37131 -31.666 12 19 8 0.30 0.17 0.40 0.25 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 44.5 Open pose
T01 — T01 1 poses · report selection_import_t01
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
394 3.7214565768930665 -1.18473 -27.2074 11 15 11 0.52 0.60 0.80 0.80 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 45.6 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
288 5.305683077493436 -1.27 -30.5852 16 15 15 0.94 0.83 0.80 0.80 - no geometry warning; 6 clashes; 4 protein clashes; high strain Δ 41.3 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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