FAIRMol

Z56902329

ID 3351

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

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

Formula: C18H17BrN3O3S+ | MW: 435.32300000000015

LogP: 1.9793000000000012 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 4

InChIKey: NORXWJVICYRKAB-DPELKRARSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Phenol ×3 Bromine Imine

Ring system

Benzene ×2 Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.798133-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.133738-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615047-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.259443-
DOCK_PRIMARY_POSE_ID48815-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCORE-17.250900-
DOCK_SCORE_INTER-20.751500-
DOCK_SCORE_INTER_KCAL-4.956413-
DOCK_SCORE_INTER_NORM-0.798133-
DOCK_SCORE_INTRA3.500580-
DOCK_SCORE_INTRA_KCAL0.836100-
DOCK_SCORE_INTRA_NORM0.134638-
DOCK_SCORE_KCAL-4.120308-
DOCK_SCORE_NORM-0.663495-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA43.238254-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS434.01685092409Da
FORMULAC18H17BrN3O3S+-
HBA5-
HBD4-
LOGP1.9793000000000012-
MOL_WEIGHT435.32300000000015g/mol
QED_SCORE0.3732324887798864-
ROTATABLE_BONDS4-
TPSA91.95A^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
T20 T20 dockmulti_91311c650f2e_T20 16
native pose available
 4.133738211033695 -17.2509 7 0.88 - Best pose
T20 — T20 16 poses · report dockmulti_91311c650f2e_T20
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
1850 4.133738211033695 -0.798133 -17.2509 8 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 43.2 Open pose
1856 4.52674589116123 -0.523534 -13.4212 4 6 6 0.75 0.50 1.00 1.00 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 36.2 Open pose
1852 4.594883101990896 -0.53569 -13.04 3 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 26.5 Open pose
1853 4.6100831593616824 -0.64684 -14.0919 5 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 34.6 Open pose
1849 4.770383151222043 -0.642878 -16.2807 5 8 7 0.88 0.50 1.00 1.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 37.3 Open pose
1857 4.863452283231693 -0.634082 -21.8252 4 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 24.9 Open pose
1859 5.266153124450997 -0.545889 -14.5863 3 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 41.0 Open pose
1860 7.046608086942089 -0.479075 -13.8889 7 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 34.6 Open pose
1861 5.0670866457641335 -0.555355 -15.1638 5 9 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.1 Open pose
1854 5.698592267474232 -0.648573 -20.1501 4 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.2 Open pose
1864 6.022890404311703 -0.528405 -15.4447 5 8 6 0.75 1.00 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.1 Open pose
1863 6.446992156349419 -0.507792 -15.92 3 13 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.9 Open pose
1862 55.54887732587683 -0.613763 -16.9495 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1855 55.8406634351663 -0.531586 -17.3519 6 8 2 0.25 0.00 0.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1858 57.08779443141493 -0.742795 -20.2219 7 7 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1851 58.313769608883106 -0.528203 -15.2009 7 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 3 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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⚗ AI Structural Analysis

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