FAIRMol

ulfkktlib_1991

ID 2121

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: COC(=O)c1cn(-c2cnccn2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1

Formula: C18H15N3O6S | MW: 401.40000000000015

LogP: 1.49022 | TPSA: 117.45000000000002

HBA/HBD: 8/- | RotB: 5

InChIKey: LRYLCZMYSGYROJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×6 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Ester Ether

Ring system

Benzene Pyridine Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.209080-
DOCK_BASE_INTER_RANK-0.987759-
DOCK_BASE_INTER_RANK-0.859092-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK2.005345-
DOCK_FINAL_RANK5.023199-
DOCK_FINAL_RANK5.135848-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.691078-
DOCK_MAX_CLASH_OVERLAP0.691170-
DOCK_MAX_CLASH_OVERLAP0.691145-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.977447-
DOCK_PRE_RANK5.004341-
DOCK_PRE_RANK5.115883-
DOCK_PRIMARY_POSE_ID2889-
DOCK_PRIMARY_POSE_ID7591-
DOCK_PRIMARY_POSE_ID9817-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=c1cc(OS(=O)(=O)c2ccccc2)ccn1-c1cnccn1-
DOCK_SCAFFOLDO=c1cc(OS(=O)(=O)c2ccccc2)ccn1-c1cnccn1-
DOCK_SCAFFOLDO=c1cc(OS(=O)(=O)c2ccccc2)ccn1-c1cnccn1-
DOCK_SCORE-25.077100-
DOCK_SCORE-28.961700-
DOCK_SCORE-26.005900-
DOCK_SCORE_INTER-33.854200-
DOCK_SCORE_INTER-27.657300-
DOCK_SCORE_INTER-24.054600-
DOCK_SCORE_INTER_KCAL-8.085940-
DOCK_SCORE_INTER_KCAL-6.605835-
DOCK_SCORE_INTER_KCAL-5.745345-
DOCK_SCORE_INTER_NORM-1.209080-
DOCK_SCORE_INTER_NORM-0.987759-
DOCK_SCORE_INTER_NORM-0.859092-
DOCK_SCORE_INTRA8.777130-
DOCK_SCORE_INTRA-1.304400-
DOCK_SCORE_INTRA-1.951300-
DOCK_SCORE_INTRA_KCAL2.096382-
DOCK_SCORE_INTRA_KCAL-0.311551-
DOCK_SCORE_INTRA_KCAL-0.466060-
DOCK_SCORE_INTRA_NORM0.313469-
DOCK_SCORE_INTRA_NORM-0.046586-
DOCK_SCORE_INTRA_NORM-0.069689-
DOCK_SCORE_KCAL-5.989565-
DOCK_SCORE_KCAL-6.917386-
DOCK_SCORE_KCAL-6.211405-
DOCK_SCORE_NORM-0.895610-
DOCK_SCORE_NORM-1.034340-
DOCK_SCORE_NORM-0.928781-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H15N3O6S-
DOCK_SOURCE_FORMULAC18H15N3O6S-
DOCK_SOURCE_FORMULAC18H15N3O6S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP1.490220-
DOCK_SOURCE_LOGP1.490220-
DOCK_SOURCE_LOGP1.490220-
DOCK_SOURCE_MW401.400000-
DOCK_SOURCE_MW401.400000-
DOCK_SOURCE_MW401.400000-
DOCK_SOURCE_NAMEulfkktlib_1991-
DOCK_SOURCE_NAMEulfkktlib_1991-
DOCK_SOURCE_NAMEulfkktlib_1991-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA117.450000-
DOCK_SOURCE_TPSA117.450000-
DOCK_SOURCE_TPSA117.450000-
DOCK_STRAIN_DELTA22.119669-
DOCK_STRAIN_DELTA14.902739-
DOCK_STRAIN_DELTA15.910715-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT15-
EXACT_MASS401.0681562Da
FORMULAC18H15N3O6S-
HBA8-
HBD0-
LOGP1.49022-
MOL_WEIGHT401.40000000000015g/mol
QED_SCORE0.46614404985380214-
ROTATABLE_BONDS5-
TPSA117.45000000000002A^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
 2.005344572223787 -25.0771 11 0.65 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.023199169213093 -28.9617 14 0.88 - Best pose
T15 T15 selection_import_t15 1
native pose available
 5.135848167260801 -26.0059 10 0.77 - 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
179 2.005344572223787 -1.20908 -25.0771 6 15 11 0.65 0.29 0.33 0.40 - no geometry warning; 15 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 22.1 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
139 5.023199169213093 -0.987759 -28.9617 10 14 14 0.88 0.58 0.50 0.60 - no geometry warning; 15 clashes; 3 protein clashes Open pose
T15 — T15 1 poses · report selection_import_t15
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
331 5.135848167260801 -0.859092 -26.0059 5 15 10 0.77 - - - - no geometry warning; 14 clashes; 3 protein clashes 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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