FAIRMol

Z56891524

ID 1315

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: C/N=c1/scc(C)n1/N=C/c1ccc(O)cc1O

Formula: C12H13N3O2S | MW: 263.322

LogP: 1.6819199999999999 | TPSA: 70.11

HBA/HBD: 5/2 | RotB: 2

InChIKey: VAGXEILWHSXRFT-XVLZVBEUSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×2 Imine

Ring system

Benzene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.375780-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK2.038162-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.618532-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK1.193716-
DOCK_PRIMARY_POSE_ID11469-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TYR174;A:VAL206-
DOCK_SCAFFOLDN=c1sccn1N=Cc1ccccc1-
DOCK_SCORE-17.625900-
DOCK_SCORE_INTER-24.764000-
DOCK_SCORE_INTER_KCAL-5.914782-
DOCK_SCORE_INTER_NORM-1.375780-
DOCK_SCORE_INTRA7.138090-
DOCK_SCORE_INTRA_KCAL1.704904-
DOCK_SCORE_INTRA_NORM0.396561-
DOCK_SCORE_KCAL-4.209876-
DOCK_SCORE_NORM-0.979217-
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_T07_top1000.sdf-
DOCK_SOURCE_FORMULAC12H13N3O2S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_LOGP1.681920-
DOCK_SOURCE_MW263.322000-
DOCK_SOURCE_NAMEZ56891524-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA70.110000-
DOCK_STRAIN_DELTA26.074098-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
EXACT_MASS263.072847656Da
FORMULAC12H13N3O2S-
HBA5-
HBD2-
LOGP1.6819199999999999-
MOL_WEIGHT263.322g/mol
QED_SCORE0.8092732982608675-
ROTATABLE_BONDS2-
TPSA70.11A^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
T07 T07 dockmulti_91311c650f2e_T07 20
native pose available
 2.0381618079367367 -17.6259 12 0.63 - Best pose
T07 — T07 20 poses · report dockmulti_91311c650f2e_T07
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
1031 2.0381618079367367 -1.37578 -17.6259 7 12 12 0.63 0.67 0.60 0.60 - no geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 26.1 Open pose
1018 2.3742118689288376 -1.49579 -25.5864 9 12 10 0.53 0.67 0.60 0.60 - no geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 27.1 Open pose
1026 2.6493486540728846 -1.31469 -22.5056 8 13 11 0.58 0.50 0.40 0.40 - no geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 31.0 Open pose
1027 3.5668431861625054 -1.48064 -21.5159 6 14 13 0.68 0.50 0.60 0.60 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 34.0 Open pose
1022 2.5750952863735455 -1.59586 -25.7934 9 11 9 0.47 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 22.0 Open pose
1034 2.706098857918717 -1.48004 -25.998 9 11 9 0.47 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
1021 3.513961746830127 -1.54411 -31.1086 7 14 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 17.3 Open pose
1030 3.616345015909825 -1.32724 -22.8371 9 12 10 0.53 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 21.9 Open pose
1025 3.9042123423454065 -1.57498 -30.6893 7 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 14.9 Open pose
1033 3.910932654842785 -1.43857 -28.3706 7 12 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
1029 4.103473943845535 -1.4077 -28.6588 7 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 22.1 Open pose
1037 4.644329122510198 -1.33291 -25.1575 5 14 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.1 Open pose
1036 5.214243660927361 -1.63339 -29.0172 9 12 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 23.6 Open pose
1023 5.794981951346065 -1.54572 -22.736 8 14 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 22.9 Open pose
1019 6.593021792389351 -1.63229 -25.7022 6 13 12 0.63 0.50 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 32.7 Open pose
1032 53.54441937639131 -1.54153 -27.3891 7 12 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1028 53.90769279043912 -1.47037 -27.3693 8 12 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1035 54.894914709641625 -1.29518 -18.0521 8 13 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 1 protein clash Open pose
1024 55.394594478149486 -1.72273 -31.3242 9 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1020 55.56912060956212 -1.66864 -31.2896 6 12 12 0.63 0.50 0.60 0.60 - yes excluded; geometry warning; 5 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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