FAIRMol

Z57392960

ID 943

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

SMILES: O=C(Nc1nnc(SCc2ccccc2Cl)s1)[C@H]1COc2ccccc2O1

Formula: C18H14ClN3O3S2 | MW: 419.9150000000001

LogP: 4.262300000000002 | TPSA: 73.34

HBA/HBD: 7/1 | RotB: 5

InChIKey: HDIWPUGGDFSBEL-OAHLLOKOSA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Chlorine Aryl ether ×2 Sulfide Ether ×2

Ring system

Benzene ×2 Benzodioxane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.082250-
DOCK_BASE_INTER_RANK-1.044480-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK4.497575-
DOCK_FINAL_RANK4.877547-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:VAL2371-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO4351-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.666566-
DOCK_MAX_CLASH_OVERLAP0.666601-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.497575-
DOCK_PRE_RANK4.655663-
DOCK_PRIMARY_POSE_ID7537-
DOCK_PRIMARY_POSE_ID45620-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:NDP302;A:PHE113;A:TYR194;A:TYR283;A:VAL237;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(Nc1nnc(SCc2ccccc2)s1)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(Nc1nnc(SCc2ccccc2)s1)C1COc2ccccc2O1-
DOCK_SCORE-28.178400-
DOCK_SCORE-26.232500-
DOCK_SCORE_INTER-29.220600-
DOCK_SCORE_INTER-28.201100-
DOCK_SCORE_INTER_KCAL-6.979223-
DOCK_SCORE_INTER_KCAL-6.735720-
DOCK_SCORE_INTER_NORM-1.082250-
DOCK_SCORE_INTER_NORM-1.044480-
DOCK_SCORE_INTRA1.042210-
DOCK_SCORE_INTRA1.968560-
DOCK_SCORE_INTRA_KCAL0.248928-
DOCK_SCORE_INTRA_KCAL0.470183-
DOCK_SCORE_INTRA_NORM0.038601-
DOCK_SCORE_INTRA_NORM0.072910-
DOCK_SCORE_KCAL-6.730298-
DOCK_SCORE_KCAL-6.265528-
DOCK_SCORE_NORM-1.043650-
DOCK_SCORE_NORM-0.971575-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC18H14ClN3O3S2-
DOCK_SOURCE_FORMULAC18H14ClN3O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP4.262300-
DOCK_SOURCE_LOGP4.262300-
DOCK_SOURCE_MW419.915000-
DOCK_SOURCE_MW419.915000-
DOCK_SOURCE_NAMEZ57392960-
DOCK_SOURCE_NAMEZ57392960-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA73.340000-
DOCK_SOURCE_TPSA73.340000-
DOCK_STRAIN_DELTA11.911999-
DOCK_STRAIN_DELTA15.698066-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT19-
EXACT_MASS419.016510988Da
FORMULAC18H14ClN3O3S2-
HBA7-
HBD1-
LOGP4.262300000000002-
MOL_WEIGHT419.9150000000001g/mol
QED_SCORE0.4916437499640468-
ROTATABLE_BONDS5-
TPSA73.34A^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
T04 T04 dockmulti_91311c650f2e_T04 4
native pose available
 4.497574588487158 -28.1784 10 0.53 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 4
native pose available
 4.87754699441802 -26.2325 7 0.26 - Best pose
T04 — T04 4 poses · report dockmulti_91311c650f2e_T04
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
950 4.497574588487158 -1.08225 -28.1784 4 14 10 0.53 0.17 0.20 0.20 - no geometry warning; 11 clashes; 10 protein contact clashes Open pose
949 4.9518219212470145 -0.661681 -23.4347 1 9 9 0.47 0.17 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 25.4 Open pose
951 6.553069217972955 -0.520136 -11.4995 2 11 8 0.42 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 16.3 Open pose
948 6.630888973890333 -0.977654 -38.2013 3 10 9 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 29.1 Open pose
T19 — T19 4 poses · report dockmulti_91311c650f2e_T19
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
887 4.87754699441802 -1.04448 -26.2325 5 20 7 0.26 0.08 0.20 0.25 - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 15.7 Open pose
886 7.422072404975084 -1.13848 -38.799 4 17 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 32.7 Open pose
888 8.654146436207444 -1.21241 -29.8201 9 18 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 20.3 Open pose
885 10.110017013215636 -1.16629 -42.7328 11 17 7 0.26 0.17 0.40 0.25 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.8 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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