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Z19316134

ID 291

DB demoThis detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1

Formula: C21H22N4O4S2 | MW: 458.56500000000034

LogP: 2.6899200000000008 | TPSA: 101.49000000000001

HBA/HBD: 7/1 | RotB: 6

InChIKey: UJHQQCCOBPSWSI-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

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Sulfide Ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.873227-
DOCK_BASE_INTER_RANK-1.008470-
DOCK_BASE_INTER_RANK-0.869805-
DOCK_BASE_INTER_RANK-1.133580-
DOCK_BASE_INTER_RANK-1.042930-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.870741-
DOCK_FINAL_RANK1.009991-
DOCK_FINAL_RANK2.170820-
DOCK_FINAL_RANK3.558848-
DOCK_FINAL_RANK2.353592-
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_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:ALA1581-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3371-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
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_OVERLAP0.659761-
DOCK_MAX_CLASH_OVERLAP0.659747-
DOCK_MAX_CLASH_OVERLAP0.659713-
DOCK_MAX_CLASH_OVERLAP0.659688-
DOCK_MAX_CLASH_OVERLAP0.659679-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.810045-
DOCK_PRE_RANK0.976571-
DOCK_PRE_RANK2.111150-
DOCK_PRE_RANK3.517713-
DOCK_PRE_RANK2.289472-
DOCK_PRIMARY_POSE_ID544-
DOCK_PRIMARY_POSE_ID5917-
DOCK_PRIMARY_POSE_ID7948-
DOCK_PRIMARY_POSE_ID12694-
DOCK_PRIMARY_POSE_ID14748-
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_t01-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL337;C:VAL362;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ASN126;A:ASP129;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:ILE46;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCORE-23.967800-
DOCK_SCORE-31.965700-
DOCK_SCORE-28.154300-
DOCK_SCORE-35.258000-
DOCK_SCORE-27.531500-
DOCK_SCORE_INTER-27.070000-
DOCK_SCORE_INTER-31.262700-
DOCK_SCORE_INTER-26.964000-
DOCK_SCORE_INTER-35.140800-
DOCK_SCORE_INTER-32.330900-
DOCK_SCORE_INTER_KCAL-6.465561-
DOCK_SCORE_INTER_KCAL-7.466971-
DOCK_SCORE_INTER_KCAL-6.440244-
DOCK_SCORE_INTER_KCAL-8.393240-
DOCK_SCORE_INTER_KCAL-7.722106-
DOCK_SCORE_INTER_NORM-0.873227-
DOCK_SCORE_INTER_NORM-1.008470-
DOCK_SCORE_INTER_NORM-0.869805-
DOCK_SCORE_INTER_NORM-1.133580-
DOCK_SCORE_INTER_NORM-1.042930-
DOCK_SCORE_INTRA3.102270-
DOCK_SCORE_INTRA-0.703003-
DOCK_SCORE_INTRA-1.190300-
DOCK_SCORE_INTRA-0.117193-
DOCK_SCORE_INTRA4.799410-
DOCK_SCORE_INTRA_KCAL0.740965-
DOCK_SCORE_INTRA_KCAL-0.167909-
DOCK_SCORE_INTRA_KCAL-0.284298-
DOCK_SCORE_INTRA_KCAL-0.027991-
DOCK_SCORE_INTRA_KCAL1.146320-
DOCK_SCORE_INTRA_NORM0.100073-
DOCK_SCORE_INTRA_NORM-0.022677-
DOCK_SCORE_INTRA_NORM-0.038397-
DOCK_SCORE_INTRA_NORM-0.003780-
DOCK_SCORE_INTRA_NORM0.154820-
DOCK_SCORE_KCAL-5.724613-
DOCK_SCORE_KCAL-7.634880-
DOCK_SCORE_KCAL-6.724542-
DOCK_SCORE_KCAL-8.421232-
DOCK_SCORE_KCAL-6.575789-
DOCK_SCORE_NORM-0.773154-
DOCK_SCORE_NORM-1.031150-
DOCK_SCORE_NORM-0.908202-
DOCK_SCORE_NORM-1.137360-
DOCK_SCORE_NORM-0.888113-
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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H22N4O4S2-
DOCK_SOURCE_FORMULAC21H22N4O4S2-
DOCK_SOURCE_FORMULAC21H22N4O4S2-
DOCK_SOURCE_FORMULAC21H22N4O4S2-
DOCK_SOURCE_FORMULAC21H22N4O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.689920-
DOCK_SOURCE_LOGP2.689920-
DOCK_SOURCE_LOGP2.689920-
DOCK_SOURCE_LOGP2.689920-
DOCK_SOURCE_LOGP2.689920-
DOCK_SOURCE_MW458.565000-
DOCK_SOURCE_MW458.565000-
DOCK_SOURCE_MW458.565000-
DOCK_SOURCE_MW458.565000-
DOCK_SOURCE_MW458.565000-
DOCK_SOURCE_NAMEZ19316134-
DOCK_SOURCE_NAMEZ19316134-
DOCK_SOURCE_NAMEZ19316134-
DOCK_SOURCE_NAMEZ19316134-
DOCK_SOURCE_NAMEZ19316134-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA101.490000-
DOCK_SOURCE_TPSA101.490000-
DOCK_SOURCE_TPSA101.490000-
DOCK_SOURCE_TPSA101.490000-
DOCK_SOURCE_TPSA101.490000-
DOCK_STRAIN_DELTA39.777885-
DOCK_STRAIN_DELTA25.737197-
DOCK_STRAIN_DELTA39.315961-
DOCK_STRAIN_DELTA30.201929-
DOCK_STRAIN_DELTA41.295463-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT22-
EXACT_MASS458.10824718399994Da
FORMULAC21H22N4O4S2-
HBA7-
HBD1-
LOGP2.6899200000000008-
MOL_WEIGHT458.56500000000034g/mol
QED_SCORE0.44758185863972877-
ROTATABLE_BONDS6-
TPSA101.49000000000001A^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
T12 T12 selection_import_t12 1 2.170819513886973 -28.1543 - - - Best 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
496 2.170819513886973 -0.869805 -28.1543 7 16 - - - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 39.3 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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