FAIRMol

NMT-TY0580

ID 1879

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

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

Formula: C14H15N5O6S2 | MW: 413.4370000000002

LogP: 0.28799999999999965 | TPSA: 184.33999999999997

HBA/HBD: 8/5 | RotB: 7

InChIKey: ZMPIQVXNJALFMA-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 ×5 H-bond donor ×5 Gatekeeper aromatic Ionizable base Metal chelator ×2

Functional group

Carbonyl ×2 Amide Carboxylic acid Primary amine Secondary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.939852-
DOCK_BASE_INTER_RANK-0.908946-
DOCK_BASE_INTER_RANK-1.229500-
DOCK_BASE_INTER_RANK-1.008850-
DOCK_BASE_INTER_RANK-0.835257-
DOCK_BASE_INTER_RANK-1.001980-
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_COUNT6.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.095972-
DOCK_FINAL_RANK0.542358-
DOCK_FINAL_RANK1.255742-
DOCK_FINAL_RANK4.279658-
DOCK_FINAL_RANK4.573360-
DOCK_FINAL_RANK4.500209-
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:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
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_OVERLAP0.650462-
DOCK_MAX_CLASH_OVERLAP0.650497-
DOCK_MAX_CLASH_OVERLAP0.667871-
DOCK_MAX_CLASH_OVERLAP0.654127-
DOCK_MAX_CLASH_OVERLAP0.661112-
DOCK_MAX_CLASH_OVERLAP0.660992-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.996302-
DOCK_PRE_RANK0.462624-
DOCK_PRE_RANK1.196676-
DOCK_PRE_RANK4.175339-
DOCK_PRE_RANK4.532943-
DOCK_PRE_RANK4.411227-
DOCK_PRIMARY_POSE_ID2350-
DOCK_PRIMARY_POSE_ID3681-
DOCK_PRIMARY_POSE_ID5021-
DOCK_PRIMARY_POSE_ID5690-
DOCK_PRIMARY_POSE_ID11833-
DOCK_PRIMARY_POSE_ID13875-
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_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:GLY13;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;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71-
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=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-26.347100-
DOCK_SCORE-23.893700-
DOCK_SCORE-32.899400-
DOCK_SCORE-29.096500-
DOCK_SCORE-23.165500-
DOCK_SCORE-28.438400-
DOCK_SCORE_INTER-25.376000-
DOCK_SCORE_INTER-24.541500-
DOCK_SCORE_INTER-33.196400-
DOCK_SCORE_INTER-27.239000-
DOCK_SCORE_INTER-22.551900-
DOCK_SCORE_INTER-27.053400-
DOCK_SCORE_INTER_KCAL-6.060956-
DOCK_SCORE_INTER_KCAL-5.861639-
DOCK_SCORE_INTER_KCAL-7.928827-
DOCK_SCORE_INTER_KCAL-6.505926-
DOCK_SCORE_INTER_KCAL-5.386431-
DOCK_SCORE_INTER_KCAL-6.461596-
DOCK_SCORE_INTER_NORM-0.939852-
DOCK_SCORE_INTER_NORM-0.908946-
DOCK_SCORE_INTER_NORM-1.229500-
DOCK_SCORE_INTER_NORM-1.008850-
DOCK_SCORE_INTER_NORM-0.835257-
DOCK_SCORE_INTER_NORM-1.001980-
DOCK_SCORE_INTRA-0.971108-
DOCK_SCORE_INTRA0.647877-
DOCK_SCORE_INTRA0.297062-
DOCK_SCORE_INTRA-1.857530-
DOCK_SCORE_INTRA-0.613584-
DOCK_SCORE_INTRA-1.384990-
DOCK_SCORE_INTRA_KCAL-0.231945-
DOCK_SCORE_INTRA_KCAL0.154743-
DOCK_SCORE_INTRA_KCAL0.070952-
DOCK_SCORE_INTRA_KCAL-0.443664-
DOCK_SCORE_INTRA_KCAL-0.146552-
DOCK_SCORE_INTRA_KCAL-0.330799-
DOCK_SCORE_INTRA_NORM-0.035967-
DOCK_SCORE_INTRA_NORM0.023995-
DOCK_SCORE_INTRA_NORM0.011002-
DOCK_SCORE_INTRA_NORM-0.068797-
DOCK_SCORE_INTRA_NORM-0.022725-
DOCK_SCORE_INTRA_NORM-0.051296-
DOCK_SCORE_KCAL-6.292899-
DOCK_SCORE_KCAL-5.706915-
DOCK_SCORE_KCAL-7.857890-
DOCK_SCORE_KCAL-6.949583-
DOCK_SCORE_KCAL-5.532987-
DOCK_SCORE_KCAL-6.792398-
DOCK_SCORE_NORM-0.975819-
DOCK_SCORE_NORM-0.884951-
DOCK_SCORE_NORM-1.218500-
DOCK_SCORE_NORM-1.077650-
DOCK_SCORE_NORM-0.857982-
DOCK_SCORE_NORM-1.053270-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_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_FORMULAC14H15N5O6S2-
DOCK_SOURCE_FORMULAC14H15N5O6S2-
DOCK_SOURCE_FORMULAC14H15N5O6S2-
DOCK_SOURCE_FORMULAC14H15N5O6S2-
DOCK_SOURCE_FORMULAC14H15N5O6S2-
DOCK_SOURCE_FORMULAC14H15N5O6S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA8.000000-
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_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP0.288000-
DOCK_SOURCE_LOGP0.288000-
DOCK_SOURCE_LOGP0.700300-
DOCK_SOURCE_LOGP0.288000-
DOCK_SOURCE_LOGP0.288000-
DOCK_SOURCE_LOGP0.288000-
DOCK_SOURCE_MW413.437000-
DOCK_SOURCE_MW413.437000-
DOCK_SOURCE_MW413.437000-
DOCK_SOURCE_MW413.437000-
DOCK_SOURCE_MW413.437000-
DOCK_SOURCE_MW413.437000-
DOCK_SOURCE_NAMENMT-TY0580-
DOCK_SOURCE_NAMENMT-TY0580-
DOCK_SOURCE_NAMENMT-TY0580-
DOCK_SOURCE_NAMENMT-TY0580-
DOCK_SOURCE_NAMENMT-TY0580-
DOCK_SOURCE_NAMENMT-TY0580-
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_TPSA184.340000-
DOCK_SOURCE_TPSA184.340000-
DOCK_SOURCE_TPSA184.600000-
DOCK_SOURCE_TPSA184.340000-
DOCK_SOURCE_TPSA184.340000-
DOCK_SOURCE_TPSA184.340000-
DOCK_STRAIN_DELTA55.674893-
DOCK_STRAIN_DELTA47.856472-
DOCK_STRAIN_DELTA39.042974-
DOCK_STRAIN_DELTA57.440331-
DOCK_STRAIN_DELTA29.808416-
DOCK_STRAIN_DELTA51.541955-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS413.0463752Da
FORMULAC14H15N5O6S2-
HBA8-
HBD5-
LOGP0.28799999999999965-
MOL_WEIGHT413.4370000000002g/mol
QED_SCORE0.31411974091632683-
ROTATABLE_BONDS7-
TPSA184.33999999999997A^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
T06 T06 selection_import_t06 1
native pose available
 0.5423581016361587 -23.8937 16 0.76 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.2557418732819279 -32.8994 12 0.63 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.0959718116207378 -26.3471 13 0.68 - Best pose
T09 T09 selection_import_t09 1
native pose available
 4.2796583723172725 -29.0965 10 0.48 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.5002092837441765 -28.4384 13 0.93 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.573359825393999 -23.1655 9 0.69 - Best 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
295 0.5423581016361587 -0.908946 -23.8937 6 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 7 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 47.9 Open 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
280 1.2557418732819279 -1.2295 -32.8994 12 13 12 0.63 0.50 0.40 0.60 - no geometry warning; 6 clashes; 1 protein clash; 6 cofactor-context clashes; high strain Δ 39.0 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
317 2.0959718116207378 -0.939852 -26.3471 7 14 13 0.68 0.50 0.60 1.00 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 55.7 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
272 4.2796583723172725 -1.00885 -29.0965 11 14 10 0.48 0.00 0.17 0.17 - no geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 57.4 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
317 4.5002092837441765 -1.00198 -28.4384 16 16 13 0.93 0.75 0.78 0.75 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 51.5 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
312 4.573359825393999 -0.835257 -23.1655 8 12 9 0.69 - - - - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 29.8 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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