FAIRMol

Z56902329

ID 3235

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C18H16BrN3O3S | MW: 434.31500000000017

LogP: 3.898700000000003 | TPSA: 90.34

HBA/HBD: 6/3 | RotB: 4

InChIKey: NORXWJVICYRKAB-DPELKRARSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Bromine Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.131430-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.831727-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614692-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.937481-
DOCK_PRIMARY_POSE_ID45679-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDN=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCORE-25.459000-
DOCK_SCORE_INTER-29.417300-
DOCK_SCORE_INTER_KCAL-7.026204-
DOCK_SCORE_INTER_NORM-1.131430-
DOCK_SCORE_INTRA3.952400-
DOCK_SCORE_INTRA_KCAL0.944015-
DOCK_SCORE_INTRA_NORM0.152015-
DOCK_SCORE_KCAL-6.080780-
DOCK_SCORE_NORM-0.979192-
DOCK_SCORE_RESTR0.005912-
DOCK_SCORE_RESTR_NORM0.000227-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC18H16BrN3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.898700-
DOCK_SOURCE_MW434.315000-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA26.904092-
DOCK_STRAIN_OK0-
DOCK_TARGETT19-
EXACT_MASS433.009574472Da
FORMULAC18H16BrN3O3S-
HBA6-
HBD3-
LOGP3.898700000000003-
MOL_WEIGHT434.31500000000017g/mol
QED_SCORE0.429894405138497-
ROTATABLE_BONDS4-
TPSA90.34A^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
T19 T19 dockmulti_91311c650f2e_T19 32
native pose available
 3.8317269732947015 -25.459 9 0.33 - Best pose
T19 — T19 32 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
946 3.8317269732947015 -1.13143 -25.459 2 21 9 0.33 0.00 0.00 0.00 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 26.9 Open pose
924 4.106791995179969 -1.18309 -31.209 11 17 7 0.26 0.17 0.40 0.50 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 38.5 Open pose
926 4.394862500983353 -1.2234 -27.7029 2 21 9 0.33 0.00 0.00 0.00 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 25.7 Open pose
952 4.668344595569953 -1.05079 -27.9939 8 17 7 0.26 0.08 0.20 0.25 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 21.0 Open pose
922 6.0713535554535305 -1.26749 -33.2096 7 13 9 0.33 0.08 0.20 0.25 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 40.9 Open pose
927 6.306908017785495 -1.06877 -23.9013 10 17 7 0.26 0.08 0.20 0.25 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 40.0 Open pose
929 4.672422015663044 -1.16769 -26.5428 4 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.0 Open pose
944 5.392802466139958 -1.2226 -33.3074 10 17 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.6 Open pose
921 5.624942349841228 -1.23503 -31.5625 4 20 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.2 Open pose
932 5.65390505192747 -1.1201 -32.0561 10 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.7 Open pose
940 5.677938955595546 -1.04268 -28.807 10 18 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.7 Open pose
938 6.068737914702379 -1.14985 -25.5276 2 21 9 0.33 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 35.7 Open pose
930 6.09871964962594 -1.09648 -28.919 6 13 10 0.37 0.00 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 27.2 Open pose
951 6.342386813647738 -0.761439 -19.0225 5 11 9 0.33 0.00 0.40 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.4 Open pose
948 6.662281905871856 -1.16933 -33.7856 9 17 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 18.9 Open pose
949 6.724687274820383 -1.11572 -26.8824 3 20 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 27.3 Open pose
937 7.028921672498405 -1.14364 -24.0473 3 20 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.5 Open pose
933 7.147504614890163 -1.23402 -32.1163 4 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.8 Open pose
941 7.186841056599708 -1.18266 -26.2857 5 20 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
936 7.270647034404163 -1.0599 -29.2038 11 16 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 47.5 Open pose
945 7.3903464811473025 -1.10677 -24.7306 4 19 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 27.9 Open pose
935 8.314167240646503 -1.14659 -30.7091 10 18 7 0.26 0.08 0.40 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 49.5 Open pose
928 8.692752854102414 -0.993699 -23.6128 4 14 7 0.26 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 35.3 Open pose
942 9.190490393386163 -1.14563 -30.4962 7 15 11 0.41 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 38.1 Open pose
934 56.14774061660953 -1.21227 -31.5814 5 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
931 57.47672595297674 -0.994845 -27.6369 7 11 9 0.33 0.00 0.40 0.50 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
947 59.54088208679106 -0.879277 -22.1484 10 13 11 0.41 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
939 60.94992967890861 -0.864947 -15.5855 12 18 8 0.30 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
943 61.468809968672645 -1.00276 -28.9666 10 11 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
950 63.37526214877754 -1.22893 -24.8978 6 20 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 5 protein clashes Open pose
925 64.74485656261243 -1.09388 -24.5323 7 21 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 6 protein clashes Open pose
923 65.00042193765292 -0.95858 -22.9523 11 20 6 0.22 0.17 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 6 protein clashes 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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