FAIRMol

Z56789391

ID 2547

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O=C(N/N=C/c1sc2ccccc2c1O)c1ccc(O)cc1O

Formula: C16H12N2O4S | MW: 328.3490000000001

LogP: 2.782000000000001 | TPSA: 102.15

HBA/HBD: 6/4 | RotB: 3

InChIKey: GZZWGPCRYOQUNG-CAOOACKPSA-N

Recognized patterns

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

Bio motif

Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Imine

Ring system

Benzene ×2 Thiophene Benzothiophene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.882573-
DOCK_BASE_INTER_RANK-0.677490-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.862760-
DOCK_FINAL_RANK3.736697-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:THR4631-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.625905-
DOCK_MAX_CLASH_OVERLAP0.625927-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.862760-
DOCK_PRE_RANK3.207392-
DOCK_PRIMARY_POSE_ID34050-
DOCK_PRIMARY_POSE_ID48832-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER475;A:THR463-
DOCK_SCAFFOLDO=C(NN=Cc1cc2ccccc2s1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1cc2ccccc2s1)c1ccccc1-
DOCK_SCORE-23.642100-
DOCK_SCORE-13.374500-
DOCK_SCORE_INTER-20.299200-
DOCK_SCORE_INTER-15.582300-
DOCK_SCORE_INTER_KCAL-4.848383-
DOCK_SCORE_INTER_KCAL-3.721770-
DOCK_SCORE_INTER_NORM-0.882573-
DOCK_SCORE_INTER_NORM-0.677490-
DOCK_SCORE_INTRA-3.342970-
DOCK_SCORE_INTRA2.207780-
DOCK_SCORE_INTRA_KCAL-0.798455-
DOCK_SCORE_INTRA_KCAL0.527319-
DOCK_SCORE_INTRA_NORM-0.145346-
DOCK_SCORE_INTRA_NORM0.095990-
DOCK_SCORE_KCAL-5.646821-
DOCK_SCORE_KCAL-3.194446-
DOCK_SCORE_NORM-1.027920-
DOCK_SCORE_NORM-0.581500-
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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC16H12N2O4S-
DOCK_SOURCE_FORMULAC16H12N2O4S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP2.782000-
DOCK_SOURCE_LOGP2.782000-
DOCK_SOURCE_MW328.349000-
DOCK_SOURCE_MW328.349000-
DOCK_SOURCE_NAMEZ56789391-
DOCK_SOURCE_NAMEZ56789391-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_STRAIN_DELTA8.029011-
DOCK_STRAIN_DELTA20.821757-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS328.051777864Da
FORMULAC16H12N2O4S-
HBA6-
HBD4-
LOGP2.782000000000001-
MOL_WEIGHT328.3490000000001g/mol
QED_SCORE0.4383892886619967-
ROTATABLE_BONDS3-
TPSA102.15A^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 4
native pose available
 2.862760240045084 -23.6421 10 0.77 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 3.7366970113330025 -13.3745 5 0.62 - Best pose
T15 — T15 4 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
3208 2.862760240045084 -0.882573 -23.6421 2 14 10 0.77 - - - - no geometry warning; 8 clashes; 6 protein contact clashes Open pose
3209 5.264895784276129 -1.0661 -22.9728 9 11 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.8 Open pose
3206 5.376653915471761 -0.88565 -18.8522 6 10 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 19.5 Open pose
3207 7.26337661829634 -1.01351 -24.2091 5 11 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 17.1 Open pose
T20 — T20 4 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
1867 3.7366970113330025 -0.67749 -13.3745 5 12 5 0.62 1.00 1.00 1.00 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 20.8 Open pose
1866 5.307243396041992 -0.792175 -12.2426 5 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.6 Open pose
1865 5.3588143818532155 -0.814991 -15.9798 5 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 19.7 Open pose
1868 7.990738516918608 -0.798288 -13.6817 6 7 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.8 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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