FAIRMol

Z49595914

ID 1766

DB Docking_panel_21This detail page is pinned to the current database context.
2D structure

SMILES: O=[N+](O)c1ccc(N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1

Formula: C26H24ClN6O5S2+ | MW: 600.1020000000003

LogP: 5.346500000000003 | TPSA: 136.23000000000002

HBA/HBD: 9/3 | RotB: 9

InChIKey: PXJYOCWBODWFNT-QRQIAZFYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.819515-
DOCK_BASE_INTER_RANK-0.435702-
DOCK_BASE_INTER_RANK-0.384623-
DOCK_BASE_INTER_RANK-0.452352-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK10.022069-
DOCK_FINAL_RANK9.686014-
DOCK_FINAL_RANK8.757806-
DOCK_FINAL_RANK8.439823-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.633228-
DOCK_MAX_CLASH_OVERLAP0.639401-
DOCK_MAX_CLASH_OVERLAP0.625869-
DOCK_MAX_CLASH_OVERLAP0.625975-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK6.771735-
DOCK_PRE_RANK5.700382-
DOCK_PRE_RANK5.352022-
DOCK_PRE_RANK4.576360-
DOCK_PRIMARY_POSE_ID15138-
DOCK_PRIMARY_POSE_ID22892-
DOCK_PRIMARY_POSE_ID44692-
DOCK_PRIMARY_POSE_ID52868-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1-
DOCK_SCORE-28.723300-
DOCK_SCORE-18.131800-
DOCK_SCORE-14.150700-
DOCK_SCORE-15.227800-
DOCK_SCORE_INTER-32.780600-
DOCK_SCORE_INTER-17.428100-
DOCK_SCORE_INTER-15.384900-
DOCK_SCORE_INTER-18.094100-
DOCK_SCORE_INTER_KCAL-7.829515-
DOCK_SCORE_INTER_KCAL-4.162632-
DOCK_SCORE_INTER_KCAL-3.674622-
DOCK_SCORE_INTER_KCAL-4.321703-
DOCK_SCORE_INTER_NORM-0.819515-
DOCK_SCORE_INTER_NORM-0.435702-
DOCK_SCORE_INTER_NORM-0.384623-
DOCK_SCORE_INTER_NORM-0.452352-
DOCK_SCORE_INTRA4.057280-
DOCK_SCORE_INTRA-0.703713-
DOCK_SCORE_INTRA1.234260-
DOCK_SCORE_INTRA2.866280-
DOCK_SCORE_INTRA_KCAL0.969065-
DOCK_SCORE_INTRA_KCAL-0.168079-
DOCK_SCORE_INTRA_KCAL0.294798-
DOCK_SCORE_INTRA_KCAL0.684600-
DOCK_SCORE_INTRA_NORM0.101432-
DOCK_SCORE_INTRA_NORM-0.017593-
DOCK_SCORE_INTRA_NORM0.030856-
DOCK_SCORE_INTRA_NORM0.071657-
DOCK_SCORE_KCAL-6.860445-
DOCK_SCORE_KCAL-4.330708-
DOCK_SCORE_KCAL-3.379838-
DOCK_SCORE_KCAL-3.637099-
DOCK_SCORE_NORM-0.718082-
DOCK_SCORE_NORM-0.453295-
DOCK_SCORE_NORM-0.353766-
DOCK_SCORE_NORM-0.380695-
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_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_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_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_FORMULAC26H24ClN6O5S2+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_LOGP5.346500-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_MW600.102000-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_NAMEZ49595914-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_SOURCE_TPSA136.230000-
DOCK_STRAIN_DELTA66.172231-
DOCK_STRAIN_DELTA78.427203-
DOCK_STRAIN_DELTA68.763069-
DOCK_STRAIN_DELTA76.391050-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS599.09326396809Da
FORMULAC26H24ClN6O5S2+-
HBA9-
HBD3-
LOGP5.346500000000003-
MOL_WEIGHT600.1020000000003g/mol
QED_SCORE0.17305668313987208-
ROTATABLE_BONDS9-
TPSA136.23000000000002A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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.

TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
8.439823252957542 -15.2278 12 0.86 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
8.757806385409685 -14.1507 7 0.54 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
9.68601427837224 -18.1318 13 0.72 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
10.022068893095417 -28.7233 16 0.84 - Best pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_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
3012 8.439823252957542 -0.452352 -15.2278 6 15 12 0.86 0.17 0.22 0.25 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 76.4 Open pose
3010 11.41818638924952 -0.560672 -17.0512 16 13 12 0.86 0.33 0.22 0.25 - no geometry warning; 17 clashes; 16 protein contact clashes; high strain Δ 74.6 Open pose
3007 9.776224211302743 -0.476234 -22.3935 10 17 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 64.6 Open pose
3011 10.20095479682227 -0.440593 -17.2465 5 18 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 66.5 Open pose
3013 12.194912042532774 -0.473989 -18.9411 5 18 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 73.6 Open pose
3009 13.456993961708072 -0.51566 -15.7577 9 16 11 0.79 0.42 0.44 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 84.0 Open pose
3014 14.315480165358736 -0.651119 -17.9603 11 15 10 0.71 0.25 0.22 0.25 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 69.7 Open pose
3008 15.009784873110565 -0.60788 -14.8781 11 14 10 0.71 0.25 0.22 0.25 - yes excluded; geometry warning; 18 clashes; 4 protein clashes; high strain Δ 58.6 Open pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_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
2605 8.757806385409685 -0.384623 -14.1507 3 12 7 0.54 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 68.8 Open pose
2603 10.801316535870976 -0.513868 -19.6078 4 12 9 0.69 - - - - no geometry warning; 18 clashes; 13 protein contact clashes; high strain Δ 75.0 Open pose
2604 10.859710006329319 -0.487081 -21.689 6 16 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 70.6 Open pose
2600 11.376915444284887 -0.477188 -16.0739 6 13 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 68.4 Open pose
2601 11.650619154984318 -0.450802 -16.0913 2 12 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 74.8 Open pose
2602 12.8182546558706 -0.480584 -17.3627 2 15 11 0.85 - - - - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 75.1 Open pose
2606 13.071138103254645 -0.450378 -18.034 7 13 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 72.1 Open pose
2607 13.630384130398522 -0.563277 -17.528 5 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 84.2 Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_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
2376 9.68601427837224 -0.435702 -18.1318 5 13 13 0.72 0.00 0.00 0.25 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 78.4 Open pose
2379 11.102285543755318 -0.419501 -16.2707 3 13 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 72.8 Open pose
2373 12.162756694042601 -0.530474 -20.6735 5 14 12 0.67 0.60 0.60 0.50 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 69.9 Open pose
2375 12.206680263809211 -0.452574 -15.8058 4 14 11 0.61 0.40 0.60 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 83.4 Open pose
2378 13.186350411638566 -0.449927 -16.4982 4 14 12 0.67 0.60 0.60 0.50 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 67.2 Open pose
2380 14.231204217506932 -0.55818 -14.1978 3 14 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 76.8 Open pose
2374 14.370195538036079 -0.53394 -16.0145 4 13 13 0.72 0.00 0.00 0.25 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 79.3 Open pose
2377 17.226476158846946 -0.509813 -22.185 3 12 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 74.0 Open pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_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
2285 10.022068893095417 -0.819515 -28.7233 10 19 16 0.84 0.67 0.60 0.60 - no geometry warning; 18 clashes; 13 protein contact clashes; high strain Δ 66.2 Open pose
2291 12.70017399297745 -0.776462 -23.9126 4 15 14 0.74 0.50 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 84.9 Open pose
2286 13.685547494178468 -0.733279 -27.3567 7 16 13 0.68 0.17 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 18 protein contact clashes; high strain Δ 87.0 Open pose
2287 14.013746586907189 -0.711513 -29.7178 5 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 77.6 Open pose
2284 15.129195240674584 -0.737387 -26.3708 6 16 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 55.5 Open pose
2290 15.191110459402404 -0.761022 -16.901 9 19 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 78.3 Open pose
2289 18.29811359629887 -0.729425 -18.3424 12 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 19 clashes; 4 protein clashes; high strain Δ 83.1 Open pose
2288 20.330575878892958 -0.816 -24.0474 10 19 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high strain Δ 86.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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.

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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⚗ AI Structural Analysis

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