FAIRMol

Z235511374

ID 1146

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1

Formula: C15H13N3O2S2 | MW: 331.4220000000001

LogP: 3.4361200000000016 | TPSA: 75.11

HBA/HBD: 6/2 | RotB: 4

InChIKey: WXKDYHGHHLXTTK-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Phenol Sulfide

Ring system

Benzene Pyrimidine Thiophene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.126930-
DOCK_BASE_INTER_RANK-1.166300-
DOCK_BASE_INTER_RANK-1.150000-
DOCK_BASE_INTER_RANK-0.970464-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.218581-
DOCK_FINAL_RANK4.112443-
DOCK_FINAL_RANK3.942946-
DOCK_FINAL_RANK4.565623-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER441-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.690661-
DOCK_MAX_CLASH_OVERLAP0.690781-
DOCK_MAX_CLASH_OVERLAP0.690759-
DOCK_MAX_CLASH_OVERLAP0.692098-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.527703-
DOCK_PRE_RANK3.192520-
DOCK_PRE_RANK2.247872-
DOCK_PRE_RANK4.185578-
DOCK_PRIMARY_POSE_ID9980-
DOCK_PRIMARY_POSE_ID17168-
DOCK_PRIMARY_POSE_ID22358-
DOCK_PRIMARY_POSE_ID34277-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A: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_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCORE-25.036000-
DOCK_SCORE-24.139800-
DOCK_SCORE-20.093000-
DOCK_SCORE-22.294000-
DOCK_SCORE_INTER-24.792400-
DOCK_SCORE_INTER-25.658600-
DOCK_SCORE_INTER-25.299900-
DOCK_SCORE_INTER-21.350200-
DOCK_SCORE_INTER_KCAL-5.921566-
DOCK_SCORE_INTER_KCAL-6.128454-
DOCK_SCORE_INTER_KCAL-6.042780-
DOCK_SCORE_INTER_KCAL-5.099410-
DOCK_SCORE_INTER_NORM-1.126930-
DOCK_SCORE_INTER_NORM-1.166300-
DOCK_SCORE_INTER_NORM-1.150000-
DOCK_SCORE_INTER_NORM-0.970464-
DOCK_SCORE_INTRA-0.276568-
DOCK_SCORE_INTRA1.518800-
DOCK_SCORE_INTRA5.206940-
DOCK_SCORE_INTRA-0.943773-
DOCK_SCORE_INTRA_KCAL-0.066057-
DOCK_SCORE_INTRA_KCAL0.362759-
DOCK_SCORE_INTRA_KCAL1.243657-
DOCK_SCORE_INTRA_KCAL-0.225416-
DOCK_SCORE_INTRA_NORM-0.012571-
DOCK_SCORE_INTRA_NORM0.069036-
DOCK_SCORE_INTRA_NORM0.236679-
DOCK_SCORE_INTRA_NORM-0.042899-
DOCK_SCORE_KCAL-5.979748-
DOCK_SCORE_KCAL-5.765695-
DOCK_SCORE_KCAL-4.799133-
DOCK_SCORE_KCAL-5.324833-
DOCK_SCORE_NORM-1.138000-
DOCK_SCORE_NORM-1.097260-
DOCK_SCORE_NORM-0.913316-
DOCK_SCORE_NORM-1.013360-
DOCK_SCORE_RESTR0.033004-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001500-
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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_STRAIN_DELTA23.514637-
DOCK_STRAIN_DELTA27.332050-
DOCK_STRAIN_DELTA40.251234-
DOCK_STRAIN_DELTA18.334085-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
EXACT_MASS331.04491865600005Da
FORMULAC15H13N3O2S2-
HBA6-
HBD2-
LOGP3.4361200000000016-
MOL_WEIGHT331.4220000000001g/mol
QED_SCORE0.5656969897551122-
ROTATABLE_BONDS4-
TPSA75.11A^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
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 3.94294611802687 -20.093 12 0.67 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 4.1124428535950015 -24.1398 11 0.52 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 4.218581472768637 -25.036 14 0.67 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 4.565622609051827 -22.294 9 0.69 - Best pose
T11 — T11 2 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
1842 3.94294611802687 -1.15 -20.093 5 15 12 0.67 0.40 0.40 0.50 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 40.3 Open pose
1843 5.3449851839130975 -0.89846 -19.4498 4 17 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 17.9 Open pose
T09 — T09 2 poses · report dockmulti_91311c650f2e_T09
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
1971 4.1124428535950015 -1.1663 -24.1398 5 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.3 Open pose
1972 5.629420862382293 -1.03812 -23.0141 2 14 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 21.0 Open pose
T06 — T06 2 poses · report dockmulti_91311c650f2e_T06
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
1401 4.218581472768637 -1.12693 -25.036 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 23.5 Open pose
1402 8.062224986469094 -1.06135 -22.69 2 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 27.2 Open pose
T15 — T15 2 poses · report dockmulti_91311c650f2e_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
3435 4.565622609051827 -0.970464 -22.294 5 14 9 0.69 - - - - no geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 18.3 Open pose
3434 6.048398053045197 -1.1595 -25.6991 7 16 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 19.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.