FAIRMol

Z49620424

ID 3112

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: O=C(/C(=N\N=C\c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1

Formula: C21H16N2O3 | MW: 344.37000000000006

LogP: 3.8039000000000027 | TPSA: 82.25

HBA/HBD: 5/2 | RotB: 5

InChIKey: PTPHBFWUIVDPAV-IPHSUPRDSA-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

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

Functional group

Carbonyl Ketone Phenol ×2 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.535128-
DOCK_BASE_INTER_RANK-0.534810-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.432801-
DOCK_FINAL_RANK4.880178-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616921-
DOCK_MAX_CLASH_OVERLAP0.616959-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK4.195248-
DOCK_PRE_RANK3.830494-
DOCK_PRIMARY_POSE_ID44345-
DOCK_PRIMARY_POSE_ID49383-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN22;A:GLU18;A:LEU17;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-19.439500-
DOCK_SCORE-16.896200-
DOCK_SCORE_INTER-13.913300-
DOCK_SCORE_INTER-13.905100-
DOCK_SCORE_INTER_KCAL-3.323136-
DOCK_SCORE_INTER_KCAL-3.321178-
DOCK_SCORE_INTER_NORM-0.535128-
DOCK_SCORE_INTER_NORM-0.534810-
DOCK_SCORE_INTRA-5.526170-
DOCK_SCORE_INTRA-2.991140-
DOCK_SCORE_INTRA_KCAL-1.319904-
DOCK_SCORE_INTRA_KCAL-0.714422-
DOCK_SCORE_INTRA_NORM-0.212545-
DOCK_SCORE_INTRA_NORM-0.115044-
DOCK_SCORE_KCAL-4.643047-
DOCK_SCORE_KCAL-4.035590-
DOCK_SCORE_NORM-0.747672-
DOCK_SCORE_NORM-0.649854-
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_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_STRAIN_DELTA15.959218-
DOCK_STRAIN_DELTA29.494735-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS344.11609237199997Da
FORMULAC21H16N2O3-
HBA5-
HBD2-
LOGP3.8039000000000027-
MOL_WEIGHT344.37000000000006g/mol
QED_SCORE0.31954067071335684-
ROTATABLE_BONDS5-
TPSA82.25A^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
T18 T18 dockmulti_91311c650f2e_T18 12
native pose available
 4.432800924488171 -19.4395 6 0.46 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 12
native pose available
 4.880178323318226 -16.8962 8 1.00 - Best pose
T18 — T18 12 poses · report dockmulti_91311c650f2e_T18
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
2258 4.432800924488171 -0.535128 -19.4395 5 7 6 0.46 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 16.0 Open pose
2257 4.835953911856199 -0.744747 -19.5352 3 14 8 0.62 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 13.1 Open pose
2262 5.269524950228686 -0.519459 -17.7185 2 11 9 0.69 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 21.5 Open pose
2263 5.700764560190182 -0.585764 -12.6616 3 9 9 0.69 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 33.1 Open pose
2261 5.62039704457523 -0.797512 -19.6201 3 14 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 17.3 Open pose
2255 7.208832376833763 -0.633863 -12.6031 5 14 5 0.38 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.2 Open pose
2259 7.5292507820024985 -0.549638 -12.3161 6 14 7 0.54 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 36.4 Open pose
2264 8.646106306293484 -0.609641 -19.9337 6 15 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.0 Open pose
2256 9.651344200099961 -0.852122 -18.7429 5 14 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 42.9 Open pose
2265 57.1115727236319 -0.664429 -16.337 4 14 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2254 58.505358458890775 -0.549167 -18.9903 5 11 5 0.38 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
2260 58.95205146539992 -0.723753 -20.0449 3 14 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
T20 — T20 12 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
2418 4.880178323318226 -0.53481 -16.8962 3 10 8 1.00 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 29.5 Open pose
2422 5.083538880826211 -0.648994 -22.1843 5 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 19.9 Open pose
2414 5.111839317552878 -0.724754 -21.3757 5 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 20.2 Open pose
2420 5.484780132869905 -0.583976 -18.8854 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 27.1 Open pose
2423 5.977953095303983 -0.51653 -10.2878 4 9 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 35.6 Open pose
2416 5.521791695792289 -0.621012 -21.9887 4 8 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 19.6 Open pose
2419 5.594801201247525 -0.590564 -13.9392 3 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 29.5 Open pose
2415 6.120347422726654 -0.674279 -15.7188 3 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 29.4 Open pose
2424 6.7205022423280765 -0.725098 -24.6134 5 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.0 Open pose
2417 56.04513878602127 -0.717115 -23.5487 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
2421 56.32837484254128 -0.608588 -24.2175 4 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
2425 56.46456058031302 -0.694483 -24.6973 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash 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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