FAIRMol

Z56902329

ID 2581

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (64)
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-NTLNCKMSSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Catechol 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-0.888423-
DOCK_BASE_INTER_RANK-0.804774-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.778269-
DOCK_FINAL_RANK3.800581-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614895-
DOCK_MAX_CLASH_OVERLAP0.614927-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.618314-
DOCK_PRE_RANK2.769473-
DOCK_PRIMARY_POSE_ID34036-
DOCK_PRIMARY_POSE_ID51624-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:GLY70;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCORE-23.542600-
DOCK_SCORE-20.604400-
DOCK_SCORE_INTER-23.099000-
DOCK_SCORE_INTER-20.924100-
DOCK_SCORE_INTER_KCAL-5.517104-
DOCK_SCORE_INTER_KCAL-4.997638-
DOCK_SCORE_INTER_NORM-0.888423-
DOCK_SCORE_INTER_NORM-0.804774-
DOCK_SCORE_INTRA-0.443621-
DOCK_SCORE_INTRA0.319720-
DOCK_SCORE_INTRA_KCAL-0.105957-
DOCK_SCORE_INTRA_KCAL0.076364-
DOCK_SCORE_INTRA_NORM-0.017062-
DOCK_SCORE_INTRA_NORM0.012297-
DOCK_SCORE_KCAL-5.623056-
DOCK_SCORE_KCAL-4.921279-
DOCK_SCORE_NORM-0.905486-
DOCK_SCORE_NORM-0.792477-
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_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_FORMULAC18H17BrN3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_LOGP1.979300-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_MW435.323000-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA31.332586-
DOCK_STRAIN_DELTA29.185132-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT21-
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
T15 T15 dockmulti_91311c650f2e_T15 32
native pose available
 3.778268866450637 -23.5426 8 0.62 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 32
native pose available
 3.8005807294722613 -20.6044 9 0.64 - Best pose
T15 — T15 32 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
3194 3.778268866450637 -0.888423 -23.5426 4 15 8 0.62 - - - - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.3 Open pose
3178 4.022795569249617 -0.861248 -17.492 2 14 8 0.62 - - - - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 31.9 Open pose
3174 4.070803382614672 -0.87044 -22.1458 6 12 9 0.69 - - - - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 34.2 Open pose
3190 4.120988633793974 -0.866404 -19.1763 9 14 9 0.69 - - - - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 24.2 Open pose
3195 4.7711799958715435 -0.800177 -20.8478 3 15 8 0.62 - - - - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 28.2 Open pose
3198 5.011639017234505 -0.818371 -21.9456 5 15 9 0.69 - - - - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 28.8 Open pose
3197 5.656871217057001 -0.78951 -21.8646 1 13 8 0.62 - - - - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 38.0 Open pose
3186 6.570554920436013 -0.796617 -11.7327 6 17 8 0.62 - - - - no geometry warning; 7 clashes; 14 protein contact clashes; high strain Δ 36.1 Open pose
3192 6.777001048286195 -0.811051 -22.2617 6 13 8 0.62 - - - - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 40.0 Open pose
3183 4.986797147234126 -0.907328 -22.6879 5 16 9 0.69 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 27.5 Open pose
3199 5.5093191954455465 -0.806409 -21.7035 4 12 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.8 Open pose
3201 5.527406077937899 -0.915557 -22.8366 6 16 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 18.7 Open pose
3175 5.7118704840842245 -0.871742 -20.6962 7 13 10 0.77 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.3 Open pose
3203 5.8203875335059605 -0.861504 -22.2733 6 13 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.7 Open pose
3187 5.87529559713252 -0.793222 -23.353 9 15 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.5 Open pose
3182 6.3216091272955035 -0.744716 -19.9206 6 14 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.4 Open pose
3180 6.61333757540931 -0.84658 -21.873 4 15 11 0.85 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.8 Open pose
3184 6.9893312901372076 -0.79035 -22.3988 3 12 7 0.54 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 39.0 Open pose
3204 7.005946020144428 -0.792462 -21.5498 6 13 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.4 Open pose
3177 7.094894366336639 -0.884364 -20.9469 5 14 12 0.92 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.5 Open pose
3179 7.233332744535453 -0.964958 -17.5011 6 15 8 0.62 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 47.2 Open pose
3191 7.257146831556936 -0.922008 -25.2312 7 13 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
3205 7.701782687729592 -0.869549 -22.2186 6 15 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.9 Open pose
3188 8.238272974706891 -0.797133 -23.6023 4 14 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.7 Open pose
3200 55.392461258052215 -0.793042 -22.3109 5 15 11 0.85 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
3176 56.446445962025194 -0.814922 -21.0191 6 12 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
3196 56.52786842445839 -0.863053 -24.1646 6 16 10 0.77 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
3189 56.892945422600036 -0.95014 -26.7699 6 15 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
3193 57.10282587081202 -0.878854 -21.857 7 15 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
3181 57.11437627125127 -0.885156 -23.3864 7 11 7 0.54 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
3185 58.6535130274747 -0.877532 -20.4748 5 16 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
3202 59.851516697203266 -0.851453 -19.4783 8 10 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
T21 — T21 32 poses · report dockmulti_91311c650f2e_T21
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
1768 3.8005807294722613 -0.804774 -20.6044 6 10 9 0.64 0.25 0.22 0.25 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 29.2 Open pose
1784 3.8706684977054264 -0.705451 -16.2233 6 9 8 0.57 0.25 0.22 0.25 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.9 Open pose
1788 3.9873573581579853 -0.677908 -18.9593 7 11 9 0.64 0.25 0.22 0.25 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 28.2 Open pose
1781 3.9946411658590217 -0.807232 -22.5276 6 9 8 0.57 0.25 0.22 0.25 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 35.1 Open pose
1769 4.178637700815626 -0.783075 -21.25 6 11 10 0.71 0.25 0.22 0.25 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 33.5 Open pose
1771 4.718168653954966 -0.802822 -23.1873 6 13 9 0.64 0.17 0.11 0.12 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 30.6 Open pose
1794 5.67042550705221 -0.677828 -13.8184 6 13 10 0.71 0.17 0.22 0.25 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 30.9 Open pose
1795 5.435599961250725 -0.84846 -19.1549 8 16 14 1.00 0.33 0.44 0.38 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.0 Open pose
1793 5.461566867738922 -0.838736 -22.2324 9 12 10 0.71 0.25 0.22 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.1 Open pose
1777 5.496668559514309 -0.673056 -19.7724 7 11 9 0.64 0.25 0.22 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 25.9 Open pose
1799 5.660139033352136 -0.710103 -18.8396 7 16 13 0.93 0.33 0.33 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 23.2 Open pose
1790 6.12993354469718 -0.768486 -23.9634 8 12 9 0.64 0.25 0.22 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.4 Open pose
1774 6.222039763749681 -0.828784 -15.1309 4 14 13 0.93 0.17 0.22 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 34.4 Open pose
1786 6.350285353072268 -0.66277 -19.4012 8 12 9 0.64 0.25 0.33 0.38 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.4 Open pose
1789 6.428332649072122 -0.764951 -20.8967 6 14 10 0.71 0.33 0.44 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.8 Open pose
1797 6.814532453404434 -0.923023 -19.372 10 15 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.3 Open pose
1778 7.270418803969472 -0.793859 -22.1664 7 12 9 0.64 0.17 0.11 0.12 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.0 Open pose
1798 7.276842087158091 -0.770885 -16.8463 5 11 9 0.64 0.17 0.11 0.12 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 25.7 Open pose
1773 7.473864941197794 -0.986813 -19.3868 11 15 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 42.3 Open pose
1775 7.549045875933502 -0.846383 -19.7731 7 13 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.8 Open pose
1779 7.723381500327874 -0.735339 -21.5217 5 11 10 0.71 0.25 0.22 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 28.4 Open pose
1785 8.120930476620202 -0.928532 -22.9234 10 17 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 34.7 Open pose
1783 8.702005599086268 -0.775891 -22.4054 5 14 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 39.9 Open pose
1780 9.144333793172889 -0.855055 -17.0265 10 18 12 0.86 0.25 0.33 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.1 Open pose
1770 55.19892176492403 -0.832682 -19.4927 7 13 11 0.79 0.33 0.33 0.38 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1776 56.81092622599775 -0.946468 -25.383 10 18 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1787 57.00515701982705 -0.77439 -18.2718 8 17 14 1.00 0.33 0.44 0.38 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1791 57.15167399757386 -0.77599 -23.9503 5 14 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
1782 57.707468518688806 -0.796222 -20.9195 5 12 9 0.64 0.17 0.11 0.12 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1772 57.88585176551266 -0.737031 -17.3412 6 13 9 0.64 0.25 0.22 0.25 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
1792 59.515365183506866 -0.948697 -16.1116 8 19 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1796 61.43594158368863 -0.803056 -20.4787 8 15 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 9 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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