FAIRMol

NMT-TY0921

ID 689

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: CCCSc1nc(=O)c(NS(=O)(=O)c2ccccc2N)c(N)[nH]1

Formula: C13H17N5O3S2 | MW: 355.44500000000016

LogP: 1.2372 | TPSA: 143.96

HBA/HBD: 7/4 | RotB: 6

InChIKey: AXXSJIFNIFZPHT-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N 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 Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.142000-
DOCK_BASE_INTER_RANK-1.217120-
DOCK_BASE_INTER_RANK-1.314470-
DOCK_BASE_INTER_RANK-1.052850-
DOCK_BASE_INTER_RANK-0.986025-
DOCK_BASE_INTER_RANK-1.314920-
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_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.634868-
DOCK_FINAL_RANK0.201922-
DOCK_FINAL_RANK2.000756-
DOCK_FINAL_RANK4.381996-
DOCK_FINAL_RANK4.581831-
DOCK_FINAL_RANK4.248882-
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_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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE291-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_MAX_CLASH_OVERLAP0.635057-
DOCK_MAX_CLASH_OVERLAP0.668513-
DOCK_MAX_CLASH_OVERLAP0.650377-
DOCK_MAX_CLASH_OVERLAP0.658153-
DOCK_MAX_CLASH_OVERLAP0.659420-
DOCK_MAX_CLASH_OVERLAP0.635045-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.590875-
DOCK_PRE_RANK0.167150-
DOCK_PRE_RANK1.943427-
DOCK_PRE_RANK4.331979-
DOCK_PRE_RANK4.535859-
DOCK_PRE_RANK4.205474-
DOCK_PRIMARY_POSE_ID1048-
DOCK_PRIMARY_POSE_ID2998-
DOCK_PRIMARY_POSE_ID5732-
DOCK_PRIMARY_POSE_ID6363-
DOCK_PRIMARY_POSE_ID11205-
DOCK_PRIMARY_POSE_ID14552-
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_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:ILE29;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.918000-
DOCK_SCORE-29.693700-
DOCK_SCORE-28.388200-
DOCK_SCORE-23.059800-
DOCK_SCORE-23.054100-
DOCK_SCORE-26.817400-
DOCK_SCORE_INTER-26.266000-
DOCK_SCORE_INTER-27.993700-
DOCK_SCORE_INTER-30.232700-
DOCK_SCORE_INTER-24.215500-
DOCK_SCORE_INTER-22.678600-
DOCK_SCORE_INTER-30.243200-
DOCK_SCORE_INTER_KCAL-6.273529-
DOCK_SCORE_INTER_KCAL-6.686183-
DOCK_SCORE_INTER_KCAL-7.220959-
DOCK_SCORE_INTER_KCAL-5.783775-
DOCK_SCORE_INTER_KCAL-5.416693-
DOCK_SCORE_INTER_KCAL-7.223467-
DOCK_SCORE_INTER_NORM-1.142000-
DOCK_SCORE_INTER_NORM-1.217120-
DOCK_SCORE_INTER_NORM-1.314470-
DOCK_SCORE_INTER_NORM-1.052850-
DOCK_SCORE_INTER_NORM-0.986025-
DOCK_SCORE_INTER_NORM-1.314920-
DOCK_SCORE_INTRA1.347940-
DOCK_SCORE_INTRA-1.700000-
DOCK_SCORE_INTRA1.844560-
DOCK_SCORE_INTRA1.155640-
DOCK_SCORE_INTRA-0.375503-
DOCK_SCORE_INTRA3.425760-
DOCK_SCORE_INTRA_KCAL0.321950-
DOCK_SCORE_INTRA_KCAL-0.406038-
DOCK_SCORE_INTRA_KCAL0.440566-
DOCK_SCORE_INTRA_KCAL0.276020-
DOCK_SCORE_INTRA_KCAL-0.089687-
DOCK_SCORE_INTRA_KCAL0.818229-
DOCK_SCORE_INTRA_NORM0.058606-
DOCK_SCORE_INTRA_NORM-0.073913-
DOCK_SCORE_INTRA_NORM0.080198-
DOCK_SCORE_INTRA_NORM0.050245-
DOCK_SCORE_INTRA_NORM-0.016326-
DOCK_SCORE_INTRA_NORM0.148946-
DOCK_SCORE_KCAL-5.951565-
DOCK_SCORE_KCAL-7.092221-
DOCK_SCORE_KCAL-6.780408-
DOCK_SCORE_KCAL-5.507741-
DOCK_SCORE_KCAL-5.506380-
DOCK_SCORE_KCAL-6.405229-
DOCK_SCORE_NORM-1.083390-
DOCK_SCORE_NORM-1.291030-
DOCK_SCORE_NORM-1.234270-
DOCK_SCORE_NORM-1.002600-
DOCK_SCORE_NORM-1.002350-
DOCK_SCORE_NORM-1.165970-
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_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_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_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
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_LOGP1.237200-
DOCK_SOURCE_LOGP1.649500-
DOCK_SOURCE_LOGP1.237200-
DOCK_SOURCE_LOGP1.479870-
DOCK_SOURCE_LOGP1.479870-
DOCK_SOURCE_LOGP1.237200-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_NAMENMT-TY0921-
DOCK_SOURCE_NAMENMT-TY0921-
DOCK_SOURCE_NAMENMT-TY0921-
DOCK_SOURCE_NAMENMT-TY0921-
DOCK_SOURCE_NAMENMT-TY0921-
DOCK_SOURCE_NAMENMT-TY0921-
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_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA31.729783-
DOCK_STRAIN_DELTA26.562462-
DOCK_STRAIN_DELTA38.249769-
DOCK_STRAIN_DELTA34.782248-
DOCK_STRAIN_DELTA32.755640-
DOCK_STRAIN_DELTA31.421338-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT17-
DOCK_TARGETT22-
EXACT_MASS355.077281404Da
FORMULAC13H17N5O3S2-
HBA7-
HBD4-
LOGP1.2372-
MOL_WEIGHT355.44500000000016g/mol
QED_SCORE0.3464263408427009-
ROTATABLE_BONDS6-
TPSA143.96A^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
T05 T05 selection_import_t05 1
native pose available
 0.20192228123766293 -29.6937 12 0.71 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.6348683777601668 -24.918 16 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.0007556183948436 -28.3882 10 0.48 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.248882186101904 -26.8174 16 0.76 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.381996393690403 -23.0598 11 0.65 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.581830996133959 -23.0541 7 0.58 - Best 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
288 0.20192228123766293 -1.21712 -29.6937 9 14 12 0.71 0.29 0.33 0.40 - no geometry warning; 7 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 26.6 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
370 0.6348683777601668 -1.142 -24.918 5 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.7 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
314 2.0007556183948436 -1.31447 -28.3882 12 15 10 0.48 0.00 0.17 0.17 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 38.2 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
314 4.248882186101904 -1.31492 -26.8174 9 23 16 0.76 0.47 0.45 0.45 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.4 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
267 4.381996393690403 -1.05285 -23.0598 14 12 11 0.65 0.38 0.36 0.45 - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.8 Open pose
T17 — T17 1 poses · report selection_import_t17
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
362 4.581830996133959 -0.986025 -23.0541 9 16 7 0.58 0.00 0.00 0.00 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 32.8 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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