FAIRMol

Z25403655

ID 1678

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O

Formula: C18H20N6O3S2 | MW: 432.5310000000003

LogP: 2.659700000000001 | TPSA: 116.32

HBA/HBD: 8/3 | RotB: 6

InChIKey: FDQMSWBRSJYYJL-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

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base Metal chelator ×4 Retro-amide

Functional group

Carbonyl ×3 Amide ×4 Secondary amine ×2 Lactam ×3 Urea Imide Sulfide Hydrazine

Ring system

Benzene Cyclohexane Imidazolidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.115000-
DOCK_BASE_INTER_RANK-0.752873-
DOCK_BASE_INTER_RANK-0.759669-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.922202-
DOCK_FINAL_RANK5.380092-
DOCK_FINAL_RANK6.813124-
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:ALA3341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
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:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612835-
DOCK_MAX_CLASH_OVERLAP0.612935-
DOCK_MAX_CLASH_OVERLAP0.612287-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.270329-
DOCK_PRE_RANK4.279968-
DOCK_PRE_RANK5.518268-
DOCK_PRIMARY_POSE_ID14843-
DOCK_PRIMARY_POSE_ID30447-
DOCK_PRIMARY_POSE_ID44468-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O-
DOCK_SCAFFOLDO=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O-
DOCK_SCAFFOLDO=C1NC2(CCCCC2)C(=O)N1N=CCSc1nnc(Nc2ccccc2)s1-
DOCK_SCORE-30.382700-
DOCK_SCORE-21.354200-
DOCK_SCORE-18.420900-
DOCK_SCORE_INTER-32.334900-
DOCK_SCORE_INTER-21.833300-
DOCK_SCORE_INTER-22.030400-
DOCK_SCORE_INTER_KCAL-7.723062-
DOCK_SCORE_INTER_KCAL-5.214796-
DOCK_SCORE_INTER_KCAL-5.261873-
DOCK_SCORE_INTER_NORM-1.115000-
DOCK_SCORE_INTER_NORM-0.752873-
DOCK_SCORE_INTER_NORM-0.759669-
DOCK_SCORE_INTRA1.952170-
DOCK_SCORE_INTRA0.479075-
DOCK_SCORE_INTRA3.609470-
DOCK_SCORE_INTRA_KCAL0.466268-
DOCK_SCORE_INTRA_KCAL0.114425-
DOCK_SCORE_INTRA_KCAL0.862107-
DOCK_SCORE_INTRA_NORM0.067316-
DOCK_SCORE_INTRA_NORM0.016520-
DOCK_SCORE_INTRA_NORM0.124464-
DOCK_SCORE_KCAL-7.256786-
DOCK_SCORE_KCAL-5.100365-
DOCK_SCORE_KCAL-4.399758-
DOCK_SCORE_NORM-1.047680-
DOCK_SCORE_NORM-0.736353-
DOCK_SCORE_NORM-0.635204-
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_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC18H20N6O3S2-
DOCK_SOURCE_FORMULAC18H20N6O3S2-
DOCK_SOURCE_FORMULAC18H20N6O3S2-
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_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.659700-
DOCK_SOURCE_LOGP2.659700-
DOCK_SOURCE_LOGP3.500000-
DOCK_SOURCE_MW432.531000-
DOCK_SOURCE_MW432.531000-
DOCK_SOURCE_MW432.531000-
DOCK_SOURCE_NAMEZ25403655-
DOCK_SOURCE_NAMEZ25403655-
DOCK_SOURCE_NAMEZ25403655-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA116.320000-
DOCK_SOURCE_TPSA116.320000-
DOCK_SOURCE_TPSA119.810000-
DOCK_STRAIN_DELTA22.864552-
DOCK_STRAIN_DELTA30.335390-
DOCK_STRAIN_DELTA33.580944-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS432.10383049999996Da
FORMULAC18H20N6O3S2-
HBA8-
HBD3-
LOGP2.659700000000001-
MOL_WEIGHT432.5310000000003g/mol
QED_SCORE0.47456182399784397-
ROTATABLE_BONDS6-
TPSA116.32A^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
T08 T08 dockmulti_91311c650f2e_T08 1
native pose available
 4.9222019968421975 -30.3827 12 0.63 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 1
native pose available
 5.380091571350667 -21.3542 5 0.33 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 6.813124275327189 -18.4209 9 0.69 - Best pose
T08 — T08 1 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
1990 4.9222019968421975 -1.115 -30.3827 5 14 12 0.63 0.50 0.60 0.60 - no geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 22.9 Open pose
T14 — T14 1 poses · report dockmulti_91311c650f2e_T14
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
2426 5.380091571350667 -0.752873 -21.3542 9 10 5 0.33 0.00 0.40 0.40 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 30.3 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
2381 6.813124275327189 -0.759669 -18.4209 8 12 9 0.69 - - - - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 33.6 Open pose
2380 8.697873307342377 -0.717253 -21.5933 8 15 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.4 Open pose

Heterocycles & Functional Groups

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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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