FAIRMol

Z49620424

ID 3560

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
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-BRTVWGSHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

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-0.961739-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.579415-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1411-
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:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617554-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK5.113132-
DOCK_PRIMARY_POSE_ID52405-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-28.828300-
DOCK_SCORE_INTER-25.005200-
DOCK_SCORE_INTER_KCAL-5.972392-
DOCK_SCORE_INTER_NORM-0.961739-
DOCK_SCORE_INTRA-3.823060-
DOCK_SCORE_INTRA_KCAL-0.913123-
DOCK_SCORE_INTRA_NORM-0.147041-
DOCK_SCORE_KCAL-6.885524-
DOCK_SCORE_NORM-1.108780-
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_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA82.250000-
DOCK_STRAIN_DELTA19.771393-
DOCK_STRAIN_OK0-
DOCK_TARGETT21-
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
T21 T21 dockmulti_91311c650f2e_T21 12
native pose available
 5.579415176715019 -28.8283 12 0.86 - Best pose
T21 — T21 12 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
2549 5.579415176715019 -0.961739 -28.8283 8 16 12 0.86 0.33 0.44 0.38 - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 19.8 Open pose
2542 5.877224075312539 -0.917853 -27.5112 10 15 11 0.79 0.33 0.44 0.50 - no geometry warning; 16 clashes; 11 protein contact clashes; moderate strain Δ 15.5 Open pose
2546 6.210708960943309 -0.897654 -26.1805 8 16 11 0.79 0.25 0.33 0.50 - no geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 18.9 Open pose
2547 6.485353369175215 -0.85166 -19.6966 10 16 13 0.93 0.33 0.33 0.50 - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 36.3 Open pose
2543 6.555376617253203 -0.912801 -17.8154 10 15 12 0.86 0.42 0.44 0.50 - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 37.9 Open pose
2544 5.748547354495998 -0.901664 -29.6204 11 15 12 0.86 0.58 0.67 0.75 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 19.9 Open pose
2552 7.554472078266621 -0.908334 -29.3653 11 14 12 0.86 0.58 0.67 0.62 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 23.0 Open pose
2550 9.050636645138342 -0.835091 -25.5035 9 15 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 26.6 Open pose
2551 9.934600865281585 -0.765249 -14.1769 10 14 10 0.71 0.50 0.56 0.75 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 32.8 Open pose
2548 55.80972890409987 -0.982394 -31.1369 11 15 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2545 56.528733744967035 -0.970706 -26.8075 9 16 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2553 60.178147449731696 -0.840908 -29.0499 9 16 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 20 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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