FAIRMol

TC392

ID 107

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)SC[C@](C)(c1nc(CCc3ccc(O)c(O)c3)no1)O2

Formula: C22H24N2O5S | MW: 428.5100000000002

LogP: 4.296760000000004 | TPSA: 108.84000000000002

HBA/HBD: 8/3 | RotB: 4

InChIKey: DGLUDPHSHNRNPZ-JOCHJYFZSA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Sulfide Ether

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.900549-
DOCK_BASE_INTER_RANK-0.992564-
DOCK_BASE_INTER_RANK-1.041330-
DOCK_BASE_INTER_RANK-0.719092-
DOCK_BASE_INTER_RANK-0.929592-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.933383-
DOCK_FINAL_RANK2.946024-
DOCK_FINAL_RANK5.630799-
DOCK_FINAL_RANK3.768090-
DOCK_FINAL_RANK5.339181-
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:ALA1111-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610489-
DOCK_MAX_CLASH_OVERLAP0.610517-
DOCK_MAX_CLASH_OVERLAP0.610507-
DOCK_MAX_CLASH_OVERLAP0.610629-
DOCK_MAX_CLASH_OVERLAP0.610539-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.336330-
DOCK_PRE_RANK2.940183-
DOCK_PRE_RANK4.339930-
DOCK_PRE_RANK3.398227-
DOCK_PRE_RANK4.888677-
DOCK_PRIMARY_POSE_ID1962-
DOCK_PRIMARY_POSE_ID5383-
DOCK_PRIMARY_POSE_ID26032-
DOCK_PRIMARY_POSE_ID43278-
DOCK_PRIMARY_POSE_ID50936-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCORE-22.933300-
DOCK_SCORE-28.891500-
DOCK_SCORE-26.548900-
DOCK_SCORE-19.538900-
DOCK_SCORE-23.189300-
DOCK_SCORE_INTER-27.016500-
DOCK_SCORE_INTER-29.776900-
DOCK_SCORE_INTER-31.239900-
DOCK_SCORE_INTER-21.572800-
DOCK_SCORE_INTER-27.887700-
DOCK_SCORE_INTER_KCAL-6.452783-
DOCK_SCORE_INTER_KCAL-7.112093-
DOCK_SCORE_INTER_KCAL-7.461525-
DOCK_SCORE_INTER_KCAL-5.152577-
DOCK_SCORE_INTER_KCAL-6.660866-
DOCK_SCORE_INTER_NORM-0.900549-
DOCK_SCORE_INTER_NORM-0.992564-
DOCK_SCORE_INTER_NORM-1.041330-
DOCK_SCORE_INTER_NORM-0.719092-
DOCK_SCORE_INTER_NORM-0.929592-
DOCK_SCORE_INTRA4.083150-
DOCK_SCORE_INTRA0.885397-
DOCK_SCORE_INTRA4.690930-
DOCK_SCORE_INTRA2.033820-
DOCK_SCORE_INTRA4.698450-
DOCK_SCORE_INTRA_KCAL0.975244-
DOCK_SCORE_INTRA_KCAL0.211474-
DOCK_SCORE_INTRA_KCAL1.120410-
DOCK_SCORE_INTRA_KCAL0.485770-
DOCK_SCORE_INTRA_KCAL1.122206-
DOCK_SCORE_INTRA_NORM0.136105-
DOCK_SCORE_INTRA_NORM0.029513-
DOCK_SCORE_INTRA_NORM0.156364-
DOCK_SCORE_INTRA_NORM0.067794-
DOCK_SCORE_INTRA_NORM0.156615-
DOCK_SCORE_KCAL-5.477527-
DOCK_SCORE_KCAL-6.900619-
DOCK_SCORE_KCAL-6.341099-
DOCK_SCORE_KCAL-4.666788-
DOCK_SCORE_KCAL-5.538672-
DOCK_SCORE_NORM-0.764444-
DOCK_SCORE_NORM-0.963051-
DOCK_SCORE_NORM-0.884965-
DOCK_SCORE_NORM-0.651298-
DOCK_SCORE_NORM-0.772977-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_STRAIN_DELTA21.950874-
DOCK_STRAIN_DELTA12.097352-
DOCK_STRAIN_DELTA33.514478-
DOCK_STRAIN_DELTA18.164375-
DOCK_STRAIN_DELTA19.508399-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT13-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS428.14059286799994Da
FORMULAC22H24N2O5S-
HBA8-
HBD3-
LOGP4.296760000000004-
MOL_WEIGHT428.5100000000002g/mol
QED_SCORE0.5280236080740092-
ROTATABLE_BONDS4-
TPSA108.84000000000002A^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.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 2.94602425672637 -28.8915 16 0.80 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 3.768089679049951 -19.5389 9 0.69 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 3.9333827126534873 -22.9333 16 0.76 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 2
native pose available
 5.339181214027544 -23.1893 13 0.93 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 2
native pose available
 5.630799113426268 -26.5489 16 0.84 - Best pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_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
2065 2.94602425672637 -0.992564 -28.8915 4 18 16 0.80 0.14 0.20 0.20 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.1 Open pose
2064 6.977560368249202 -0.921564 -27.0509 5 15 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 14.7 Open pose
T18 — T18 2 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
1191 3.768089679049951 -0.719092 -19.5389 5 14 9 0.69 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 18.2 Open pose
1190 7.1157636358790235 -0.674942 -19.2002 6 16 5 0.38 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 15.6 Open pose
T02 — T02 2 poses · report dockmulti_91311c650f2e_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
1962 3.9333827126534873 -0.900549 -22.9333 4 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 22.0 Open pose
1961 4.909886224393236 -0.90485 -24.7932 3 17 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 18.7 Open pose
T21 — T21 2 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
1080 5.339181214027544 -0.929592 -23.1893 10 16 13 0.93 0.33 0.44 0.62 - no geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 19.5 Open pose
1079 9.918314688126125 -0.901996 -22.4202 13 16 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 23.4 Open pose
T13 — T13 2 poses · report dockmulti_91311c650f2e_T13
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
583 5.630799113426268 -1.04133 -26.5489 9 21 16 0.84 0.33 0.43 0.43 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 33.5 Open pose
582 8.463256946645911 -0.924977 -28.5631 11 15 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 19.9 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.

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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⚗ AI Structural Analysis

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