FAIRMol

Z45956756

ID 3512

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Oc1cccc(/C=C/c2ccc3cccc(O)c3[nH+]2)c1

Formula: C17H14NO2+ | MW: 264.30400000000003

LogP: 3.235500000000002 | TPSA: 54.6

HBA/HBD: 2/2 | RotB: 2

InChIKey: ZGCNQHDVSASYMK-VQHVLOKHSA-O

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

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

Functional group

Phenol ×2 Alkene

Ring system

Benzene ×2 Pyridine Quinoline
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.169650-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.355634-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:MET981-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613575-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.355634-
DOCK_PRIMARY_POSE_ID52286-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=Cc1ccc2ccccc2[nH+]1)c1ccccc1-
DOCK_SCORE-20.230300-
DOCK_SCORE_INTER-23.392900-
DOCK_SCORE_INTER_KCAL-5.587301-
DOCK_SCORE_INTER_NORM-1.169650-
DOCK_SCORE_INTRA3.151680-
DOCK_SCORE_INTRA_KCAL0.752766-
DOCK_SCORE_INTRA_NORM0.157584-
DOCK_SCORE_KCAL-4.831926-
DOCK_SCORE_NORM-1.011520-
DOCK_SCORE_RESTR0.010903-
DOCK_SCORE_RESTR_NORM0.000545-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC17H14NO2+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP3.235500-
DOCK_SOURCE_MW264.304000-
DOCK_SOURCE_NAMEZ45956756-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA54.600000-
DOCK_STRAIN_DELTA9.367057-
DOCK_STRAIN_OK1-
DOCK_TARGETT21-
EXACT_MASS264.10190510809Da
FORMULAC17H14NO2+-
HBA2-
HBD2-
LOGP3.235500000000002-
MOL_WEIGHT264.30400000000003g/mol
QED_SCORE0.7462354354307987-
ROTATABLE_BONDS2-
TPSA54.6A^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
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 3.355634098629788 -20.2303 9 0.64 - Best pose
T21 — T21 6 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
2430 3.355634098629788 -1.16965 -20.2303 7 13 9 0.64 0.25 0.33 0.38 - no geometry warning; 9 clashes; 8 protein contact clashes Open pose
2429 3.4457113186978274 -1.07383 -20.5139 5 14 13 0.93 0.25 0.33 0.38 - no geometry warning; 10 clashes; 7 protein contact clashes Open pose
2426 4.641986264947263 -1.09069 -19.6359 5 12 10 0.71 0.33 0.33 0.38 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2431 5.195302363359125 -1.17684 -23.7359 5 14 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 13.6 Open pose
2427 5.728656414363154 -1.21168 -22.0034 8 15 14 1.00 0.33 0.44 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 19.0 Open pose
2428 5.857490496613088 -1.07712 -19.6126 5 12 10 0.71 0.33 0.33 0.38 - yes excluded; geometry warning; 10 clashes; 2 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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