FAIRMol

Z56932065

ID 2093

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

SMILES: CC(C)/[NH+]=c1\scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O3S2+ | MW: 376.4830000000002

LogP: 1.6668000000000003 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 4

InChIKey: MWXYMRFSDRIXRJ-IFGRDQBGSA-O

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 ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.945165-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK2.998840-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:THR2171-
DOCK_IFP::A:THR711-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.600951-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.068838-
DOCK_PRIMARY_POSE_ID21997-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY39;A:HIS144;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:SER218;A:THR217;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-22.585800-
DOCK_SCORE_INTER-23.629100-
DOCK_SCORE_INTER_KCAL-5.643716-
DOCK_SCORE_INTER_NORM-0.945165-
DOCK_SCORE_INTRA1.043350-
DOCK_SCORE_INTRA_KCAL0.249200-
DOCK_SCORE_INTRA_NORM0.041734-
DOCK_SCORE_KCAL-5.394528-
DOCK_SCORE_NORM-0.903431-
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_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC17H18N3O3S2+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP1.666800-
DOCK_SOURCE_MW376.483000-
DOCK_SOURCE_NAMEZ56932065-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA27.500025-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
EXACT_MASS376.07840985608993Da
FORMULAC17H18N3O3S2+-
HBA6-
HBD4-
LOGP1.6668000000000003-
MOL_WEIGHT376.4830000000002g/mol
QED_SCORE0.41225723578356355-
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
T11 T11 dockmulti_91311c650f2e_T11 32
native pose available
 2.998839618343137 -22.5858 9 0.50 - Best pose
T11 — T11 32 poses · report dockmulti_91311c650f2e_T11
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
1481 2.998839618343137 -0.945165 -22.5858 6 17 9 0.50 0.00 0.00 0.00 - no geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 27.5 Open pose
1465 4.754937839462038 -0.857388 -17.1638 7 17 9 0.50 0.00 0.00 0.00 - no geometry warning; 3 clashes; 9 protein contact clashes; high strain Δ 42.8 Open pose
1478 4.955945915057223 -0.784974 -22.9719 2 13 9 0.50 0.20 0.20 0.25 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 41.9 Open pose
1490 3.978138818050043 -0.767575 -23.8316 3 14 9 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 20.7 Open pose
1494 4.394293259817899 -0.762321 -22.5906 3 15 9 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 19.4 Open pose
1473 5.579266753241162 -0.730525 -21.024 4 14 9 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 23.5 Open pose
1467 5.976596250085499 -1.08468 -21.5303 7 17 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 33.4 Open pose
1486 6.12559768485335 -0.912294 -24.9614 7 17 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 29.9 Open pose
1485 6.183928112841429 -0.73068 -16.3193 4 15 6 0.33 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 23.5 Open pose
1477 6.536465850956497 -0.833711 -22.5745 7 15 9 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.7 Open pose
1483 6.661711955948105 -1.08291 -22.0402 9 19 11 0.61 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.8 Open pose
1491 7.051694760487816 -1.10135 -21.6951 9 17 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.6 Open pose
1488 7.089270212868914 -0.729294 -19.4748 8 10 10 0.56 0.40 0.40 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
1472 7.099274969750974 -0.761677 -18.3218 7 11 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 37.4 Open pose
1482 7.443209917230572 -0.821075 -24.4342 2 15 9 0.50 0.20 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 42.2 Open pose
1492 7.467624059846597 -0.722404 -17.6386 7 8 8 0.44 0.40 0.60 0.75 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 24.8 Open pose
1468 7.63682434320438 -0.774647 -17.9134 10 10 10 0.56 0.60 0.60 0.75 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.0 Open pose
1480 8.12593691979274 -0.783287 -17.555 9 15 9 0.50 0.20 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 50.7 Open pose
1466 8.228316127796775 -0.897056 -17.3702 6 18 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 45.0 Open pose
1489 8.28204882366895 -0.814978 -20.0644 9 16 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
1464 8.62126537663539 -0.985203 -22.4434 12 10 10 0.56 0.80 1.00 1.00 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 52.1 Open pose
1474 8.646678061404547 -0.936988 -27.0932 6 14 9 0.50 0.20 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 43.3 Open pose
1476 8.949218063375897 -0.934413 -23.7317 7 10 10 0.56 0.60 0.60 0.75 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 43.0 Open pose
1470 9.583119305160887 -0.769579 -18.8462 6 16 10 0.56 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 37.5 Open pose
1484 56.90482941637701 -0.684067 -14.6416 4 9 9 0.50 0.20 0.40 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1475 58.16844327718654 -0.967218 -25.6634 10 10 10 0.56 1.00 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
1479 58.262448708702856 -0.859214 -17.5143 4 18 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
1487 58.31575086200132 -0.924803 -21.5086 7 18 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1493 58.63905020421847 -0.883822 -19.8875 5 13 7 0.39 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
1471 58.913660015656525 -0.946747 -25.128 8 10 10 0.56 0.60 0.60 0.75 - yes excluded; geometry warning; 6 clashes; 4 protein clashes Open pose
1469 59.39166072487349 -0.89241 -19.4533 6 16 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 4 protein clashes Open pose
1463 60.46214236982466 -0.973034 -24.5041 10 10 10 0.56 0.80 0.80 0.75 - yes excluded; geometry warning; 6 clashes; 5 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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