FAIRMol

Z56778174

ID 671

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

SMILES: COc1ccc(O)c(/C=N\N/C(O)=C2\Sc3ccccc3C2=O)c1

Formula: C17H14N2O4S | MW: 342.3760000000001

LogP: 3.040000000000001 | TPSA: 91.15

HBA/HBD: 7/3 | RotB: 4

InChIKey: AEAISZUTXRPPOK-ACHVGLIOSA-N

Recognized patterns

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

Bio motif

Michael acceptor Hydroquinone Aza-Michael acceptor H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base Michael acceptor (extended)

Functional group

Carbonyl Ketone Phenol Aryl ether Sulfide Enone Imine Ether Alkene Enol ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.073520-
DOCK_BASE_INTER_RANK-1.102240-
DOCK_BASE_INTER_RANK-1.090880-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK0.266596-
DOCK_FINAL_RANK2.490302-
DOCK_FINAL_RANK3.759959-
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:ALA101-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679890-
DOCK_MAX_CLASH_OVERLAP0.619998-
DOCK_MAX_CLASH_OVERLAP0.658059-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.175584-
DOCK_PRE_RANK2.419135-
DOCK_PRE_RANK3.668105-
DOCK_PRIMARY_POSE_ID1237-
DOCK_PRIMARY_POSE_ID1905-
DOCK_PRIMARY_POSE_ID7328-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C1C(=CNN=Cc2ccccc2)Sc2ccccc21-
DOCK_SCAFFOLDO=C1C(=CNN=Cc2ccccc2)Sc2ccccc21-
DOCK_SCAFFOLDO=C1C(=CNN=Cc2ccccc2)Sc2ccccc21-
DOCK_SCORE-26.231900-
DOCK_SCORE-30.531300-
DOCK_SCORE-23.499500-
DOCK_SCORE_INTER-25.764400-
DOCK_SCORE_INTER-26.453800-
DOCK_SCORE_INTER-26.181200-
DOCK_SCORE_INTER_KCAL-6.153724-
DOCK_SCORE_INTER_KCAL-6.318384-
DOCK_SCORE_INTER_KCAL-6.253275-
DOCK_SCORE_INTER_NORM-1.073520-
DOCK_SCORE_INTER_NORM-1.102240-
DOCK_SCORE_INTER_NORM-1.090880-
DOCK_SCORE_INTRA-0.467494-
DOCK_SCORE_INTRA-4.077480-
DOCK_SCORE_INTRA2.681710-
DOCK_SCORE_INTRA_KCAL-0.111659-
DOCK_SCORE_INTRA_KCAL-0.973890-
DOCK_SCORE_INTRA_KCAL0.640516-
DOCK_SCORE_INTRA_NORM-0.019479-
DOCK_SCORE_INTRA_NORM-0.169895-
DOCK_SCORE_INTRA_NORM0.111738-
DOCK_SCORE_KCAL-6.265384-
DOCK_SCORE_KCAL-7.292279-
DOCK_SCORE_KCAL-5.612762-
DOCK_SCORE_NORM-1.092990-
DOCK_SCORE_NORM-1.272140-
DOCK_SCORE_NORM-0.979147-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H14N2O4S-
DOCK_SOURCE_FORMULAC17H14N2O4S-
DOCK_SOURCE_FORMULAC17H14N2O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.040000-
DOCK_SOURCE_LOGP3.040000-
DOCK_SOURCE_LOGP3.040000-
DOCK_SOURCE_MW342.376000-
DOCK_SOURCE_MW342.376000-
DOCK_SOURCE_MW342.376000-
DOCK_SOURCE_NAMEZ56778174-
DOCK_SOURCE_NAMEZ56778174-
DOCK_SOURCE_NAMEZ56778174-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.150000-
DOCK_SOURCE_TPSA91.150000-
DOCK_SOURCE_TPSA91.150000-
DOCK_STRAIN_DELTA52.335937-
DOCK_STRAIN_DELTA44.320479-
DOCK_STRAIN_DELTA52.664298-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
EXACT_MASS342.067427928Da
FORMULAC17H14N2O4S-
HBA7-
HBD3-
LOGP3.040000000000001-
MOL_WEIGHT342.3760000000001g/mol
QED_SCORE0.34234451701892793-
ROTATABLE_BONDS4-
TPSA91.15A^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
T02 T02 selection_import_t02 1
native pose available
 0.2665955335841529 -26.2319 13 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.4903017377618566 -30.5313 7 0.35 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.759958976604163 -23.4995 12 0.67 - Best 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
559 0.2665955335841529 -1.07352 -26.2319 3 14 13 0.62 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash; high strain Δ 52.3 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
550 2.4903017377618566 -1.10224 -30.5313 8 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 44.3 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
554 3.759958976604163 -1.09088 -23.4995 7 13 12 0.67 0.80 0.80 1.00 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 52.7 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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