FAIRMol

Z56935963

ID 547

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

SMILES: COCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H17N3O4S2 | MW: 391.4740000000003

LogP: 2.824200000000002 | TPSA: 99.57000000000001

HBA/HBD: 8/3 | RotB: 6

InChIKey: RFMNRVRJCACEGK-PZFQXLDKSA-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 acceptor O H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Thiophene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.882299-
DOCK_BASE_INTER_RANK-0.694355-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.066908-
DOCK_FINAL_RANK3.700166-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613206-
DOCK_MAX_CLASH_OVERLAP0.598738-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.744371-
DOCK_PRE_RANK2.593128-
DOCK_PRIMARY_POSE_ID6026-
DOCK_PRIMARY_POSE_ID34193-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:THR180;A:THR83;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-23.561400-
DOCK_SCORE-24.101200-
DOCK_SCORE_INTER-22.939800-
DOCK_SCORE_INTER-18.053200-
DOCK_SCORE_INTER_KCAL-5.479079-
DOCK_SCORE_INTER_KCAL-4.311935-
DOCK_SCORE_INTER_NORM-0.882299-
DOCK_SCORE_INTER_NORM-0.694355-
DOCK_SCORE_INTRA-0.621575-
DOCK_SCORE_INTRA-6.047950-
DOCK_SCORE_INTRA_KCAL-0.148461-
DOCK_SCORE_INTRA_KCAL-1.444529-
DOCK_SCORE_INTRA_NORM-0.023907-
DOCK_SCORE_INTRA_NORM-0.232614-
DOCK_SCORE_KCAL-5.627546-
DOCK_SCORE_KCAL-5.756475-
DOCK_SCORE_NORM-0.906206-
DOCK_SCORE_NORM-0.926969-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC17H17N3O4S2-
DOCK_SOURCE_FORMULAC17H17N3O4S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.824200-
DOCK_SOURCE_LOGP2.824200-
DOCK_SOURCE_MW391.474000-
DOCK_SOURCE_MW391.474000-
DOCK_SOURCE_NAMEZ56935963-
DOCK_SOURCE_NAMEZ56935963-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA99.570000-
DOCK_SOURCE_TPSA99.570000-
DOCK_STRAIN_DELTA34.042285-
DOCK_STRAIN_DELTA30.450646-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
EXACT_MASS391.06604802399994Da
FORMULAC17H17N3O4S2-
HBA8-
HBD3-
LOGP2.824200000000002-
MOL_WEIGHT391.4740000000003g/mol
QED_SCORE0.3417280011311459-
ROTATABLE_BONDS6-
TPSA99.57000000000001A^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 16
native pose available
 3.700166410105763 -24.1012 8 0.62 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 4.066908340758205 -23.5614 14 0.70 - Best pose
T15 — T15 16 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
3351 3.700166410105763 -0.694355 -24.1012 7 12 8 0.62 - - - - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 30.5 Open pose
3356 4.060259190723226 -0.57646 -16.2213 5 15 9 0.69 - - - - no geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 33.2 Open pose
3357 4.52185972612399 -0.614849 -12.8325 3 12 8 0.62 - - - - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 37.3 Open pose
3347 5.520272521802061 -0.783828 -21.1306 8 11 8 0.62 - - - - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 46.8 Open pose
3343 4.907718538764667 -0.926049 -23.919 8 12 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.9 Open pose
3355 5.327273340927074 -0.804704 -22.4335 7 14 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.6 Open pose
3348 5.535934980262025 -0.922918 -24.4857 6 15 8 0.62 - - - - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 23.2 Open pose
3352 5.967136058308274 -0.615596 -19.4533 5 11 8 0.62 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 32.4 Open pose
3353 6.388856661844819 -0.711742 -18.4431 6 12 8 0.62 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.5 Open pose
3349 6.512434389319291 -0.694102 -20.8902 7 14 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.7 Open pose
3346 7.02004168331491 -0.681302 -27.0085 3 14 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 36.8 Open pose
3345 8.74043112610656 -0.721575 -19.8508 4 14 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 46.5 Open pose
3350 55.941164464406576 -0.62208 -19.4593 3 10 7 0.54 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
3358 56.52519508621056 -0.700347 -20.783 6 13 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
3344 57.94765240802333 -0.74487 -23.0944 8 10 6 0.46 - - - - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
3354 58.007845546614455 -0.811484 -21.7359 5 14 10 0.77 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
T03 — T03 16 poses · report dockmulti_91311c650f2e_T03
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
2708 4.066908340758205 -0.882299 -23.5614 7 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 34.0 Open pose
2713 4.397339357329831 -0.882041 -26.1356 7 9 7 0.35 0.14 0.20 0.20 - no geometry warning; 5 clashes; 11 protein contact clashes; high strain Δ 23.3 Open pose
2721 4.600408778455224 -0.734888 -14.8762 8 18 13 0.65 0.00 0.00 0.20 - no geometry warning; 3 clashes; 10 protein contact clashes; high strain Δ 33.5 Open pose
2709 4.8485224772625015 -1.05932 -24.7891 6 17 14 0.70 0.14 0.20 0.40 - no geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 42.3 Open pose
2722 4.94558020240054 -0.817679 -21.4264 4 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 37.9 Open pose
2716 4.9667622754639424 -0.825218 -24.6944 6 17 14 0.70 0.14 0.20 0.20 - no geometry warning; 5 clashes; 11 protein contact clashes; high strain Δ 31.1 Open pose
2711 5.671810626257038 -0.730073 -28.0194 5 16 13 0.65 0.14 0.20 0.20 - no geometry warning; 7 clashes; 9 protein contact clashes; very favorable intra outlier; high strain Δ 44.1 Open pose
2717 5.51011414711577 -0.80878 -22.5146 2 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 19.6 Open pose
2714 6.03655169233735 -0.825675 -22.2478 6 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 33.7 Open pose
2712 6.455154962785032 -0.883812 -24.8654 4 17 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
2719 7.518280240178267 -0.766525 -20.3131 2 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.8 Open pose
2723 7.537187184503247 -0.751544 -18.5869 6 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.0 Open pose
2715 55.78029250972965 -0.834686 -21.8621 4 14 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
2720 57.276901634848244 -0.858543 -23.2142 6 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2710 57.34572465987451 -1.00114 -24.3262 6 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
2718 58.43349222570747 -0.970525 -25.3633 6 14 10 0.50 0.14 0.20 0.20 - 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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