FAIRMol

NMT-TY0475

ID 1379

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

SMILES: Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1

Formula: C14H15N3O6S2 | MW: 385.4230000000001

LogP: 0.43249999999999983 | TPSA: 155.65999999999997

HBA/HBD: 6/4 | RotB: 7

InChIKey: SDEADAVQTNDPEJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

α-Amino acid Sulfonamide bioisostere ×2 H-bond acceptor O ×5 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Metal chelator Retro-amide

Functional group

Carbonyl Carboxylic acid Primary amine Sulfonamide ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.049490-
DOCK_BASE_INTER_RANK-0.958639-
DOCK_BASE_INTER_RANK-0.931297-
DOCK_BASE_INTER_RANK-1.168980-
DOCK_BASE_INTER_RANK-0.958142-
DOCK_BASE_INTER_RANK-0.972240-
DOCK_BASE_INTER_RANK-1.293880-
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_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK3.135604-
DOCK_FINAL_RANK4.835680-
DOCK_FINAL_RANK3.447152-
DOCK_FINAL_RANK3.194046-
DOCK_FINAL_RANK1.788303-
DOCK_FINAL_RANK3.227757-
DOCK_FINAL_RANK2.774001-
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:ALA1431-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU1121-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.619391-
DOCK_MAX_CLASH_OVERLAP0.619401-
DOCK_MAX_CLASH_OVERLAP0.620981-
DOCK_MAX_CLASH_OVERLAP0.620995-
DOCK_MAX_CLASH_OVERLAP0.705431-
DOCK_MAX_CLASH_OVERLAP0.620914-
DOCK_MAX_CLASH_OVERLAP0.619343-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.786080-
DOCK_PRE_RANK3.134083-
DOCK_PRE_RANK3.076099-
DOCK_PRE_RANK2.697287-
DOCK_PRE_RANK1.723826-
DOCK_PRE_RANK3.389229-
DOCK_PRE_RANK3.173161-
DOCK_PRIMARY_POSE_ID7698-
DOCK_PRIMARY_POSE_ID10540-
DOCK_PRIMARY_POSE_ID5675-
DOCK_PRIMARY_POSE_ID7053-
DOCK_PRIMARY_POSE_ID13860-
DOCK_PRIMARY_POSE_ID1692-
DOCK_PRIMARY_POSE_ID11822-
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_t12-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA143;A:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLU112;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;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:ALA209;A:ALA67;A:ALA90;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCORE-22.384900-
DOCK_SCORE-27.910800-
DOCK_SCORE-25.844100-
DOCK_SCORE-21.366300-
DOCK_SCORE-22.813500-
DOCK_SCORE-29.878600-
DOCK_SCORE-22.242300-
DOCK_SCORE_INTER-23.966000-
DOCK_SCORE_INTER-23.282400-
DOCK_SCORE_INTER-32.347000-
DOCK_SCORE_INTER-29.224600-
DOCK_SCORE_INTER-24.306000-
DOCK_SCORE_INTER-23.953500-
DOCK_SCORE_INTER-26.237200-
DOCK_SCORE_INTER_KCAL-6.980179-
DOCK_SCORE_INTER_KCAL-7.725952-
DOCK_SCORE_INTER_KCAL-5.560908-
DOCK_SCORE_INTER_KCAL-6.266650-
DOCK_SCORE_INTER_KCAL-5.805391-
DOCK_SCORE_INTER_KCAL-5.724183-
DOCK_SCORE_INTER_KCAL-5.721198-
DOCK_SCORE_INTER_NORM-1.168980-
DOCK_SCORE_INTER_NORM-0.958639-
DOCK_SCORE_INTER_NORM-0.972240-
DOCK_SCORE_INTER_NORM-0.958142-
DOCK_SCORE_INTER_NORM-1.293880-
DOCK_SCORE_INTER_NORM-0.931297-
DOCK_SCORE_INTER_NORM-1.049490-
DOCK_SCORE_INTRA1.711260-
DOCK_SCORE_INTRA1.313790-
DOCK_SCORE_INTRA0.393109-
DOCK_SCORE_INTRA1.492520-
DOCK_SCORE_INTRA2.468420-
DOCK_SCORE_INTRA2.599670-
DOCK_SCORE_INTRA0.473423-
DOCK_SCORE_INTRA_KCAL0.313793-
DOCK_SCORE_INTRA_KCAL0.589572-
DOCK_SCORE_INTRA_KCAL0.356482-
DOCK_SCORE_INTRA_KCAL0.620921-
DOCK_SCORE_INTRA_KCAL0.093893-
DOCK_SCORE_INTRA_KCAL0.113075-
DOCK_SCORE_INTRA_KCAL0.408728-
DOCK_SCORE_INTRA_NORM0.018937-
DOCK_SCORE_INTRA_NORM0.103987-
DOCK_SCORE_INTRA_NORM0.098737-
DOCK_SCORE_INTRA_NORM0.068450-
DOCK_SCORE_INTRA_NORM0.059701-
DOCK_SCORE_INTRA_NORM0.015724-
DOCK_SCORE_INTRA_NORM0.052552-
DOCK_SCORE_KCAL-7.136384-
DOCK_SCORE_KCAL-5.312484-
DOCK_SCORE_KCAL-5.346544-
DOCK_SCORE_KCAL-5.103255-
DOCK_SCORE_KCAL-6.172760-
DOCK_SCORE_KCAL-6.666383-
DOCK_SCORE_KCAL-5.448913-
DOCK_SCORE_NORM-0.889692-
DOCK_SCORE_NORM-0.895396-
DOCK_SCORE_NORM-1.033760-
DOCK_SCORE_NORM-0.854652-
DOCK_SCORE_NORM-0.912539-
DOCK_SCORE_NORM-1.116430-
DOCK_SCORE_NORM-1.195140-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.424098-
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_NORM0.016964-
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_FILET09_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_FORMULAC14H15N3O6S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_LOGP0.432500-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_MW385.423000-
DOCK_SOURCE_NAMENMT-TY0475-
DOCK_SOURCE_NAMENMT-TY0475-
DOCK_SOURCE_NAMENMT-TY0475-
DOCK_SOURCE_NAMENMT-TY0475-
DOCK_SOURCE_NAMENMT-TY0475-
DOCK_SOURCE_NAMENMT-TY0475-
DOCK_SOURCE_NAMENMT-TY0475-
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_TPSA155.660000-
DOCK_SOURCE_TPSA155.660000-
DOCK_SOURCE_TPSA155.660000-
DOCK_SOURCE_TPSA155.660000-
DOCK_SOURCE_TPSA155.660000-
DOCK_SOURCE_TPSA155.660000-
DOCK_SOURCE_TPSA155.660000-
DOCK_STRAIN_DELTA38.522355-
DOCK_STRAIN_DELTA41.451827-
DOCK_STRAIN_DELTA36.979742-
DOCK_STRAIN_DELTA39.448855-
DOCK_STRAIN_DELTA34.577145-
DOCK_STRAIN_DELTA46.625138-
DOCK_STRAIN_DELTA39.242116-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT21-
DOCK_TARGETT09-
DOCK_TARGETT18-
DOCK_TARGETT16-
DOCK_TARGETT11-
DOCK_TARGETT12-
EXACT_MASS385.0402272Da
FORMULAC14H15N3O6S2-
HBA6-
HBD4-
LOGP0.43249999999999983-
MOL_WEIGHT385.4230000000001g/mol
QED_SCORE0.503607067148903-
ROTATABLE_BONDS7-
TPSA155.65999999999997A^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
T16 T16 selection_import_t16 1
native pose available
 1.7883032949704745 -22.3849 7 0.58 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.7740011934715687 -21.3663 14 1.00 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.135604441738092 -22.8135 13 0.72 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.1940462813744754 -27.9108 14 0.70 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.2277571789663244 -22.2423 9 0.69 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.4471521014550963 -25.8441 9 0.43 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.835679686241252 -29.8786 15 0.94 - Best 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
375 1.7883032949704745 -0.931297 -22.3849 5 16 7 0.58 - - - - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.5 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
302 2.7740011934715687 -0.958639 -21.3663 14 17 14 1.00 0.83 0.89 0.88 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 46.6 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
279 3.135604441738092 -0.97224 -22.8135 7 14 13 0.72 0.60 0.60 0.75 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.2 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
337 3.1940462813744754 -1.16898 -27.9108 8 16 14 0.70 0.71 0.80 0.80 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 39.4 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
301 3.2277571789663244 -0.958142 -22.2423 7 14 9 0.69 - - - - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 37.0 Open pose
T09 — T09 1 poses · report selection_import_t09
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
257 3.4471521014550963 -1.04949 -25.8441 13 14 9 0.43 0.00 0.17 0.17 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.5 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
246 4.835679686241252 -1.29388 -29.8786 15 16 15 0.94 0.83 0.80 0.80 - 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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