FAIRMol

Z49728376

ID 932

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)ccc1O

Formula: C17H16N2O5 | MW: 328.3240000000001

LogP: 1.6908999999999998 | TPSA: 89.38000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: PDARJWADCUZXJW-TWIVVOHQSA-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

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

Functional group

Carbonyl Amide Phenol Aryl ether ×3 Imine Ether ×3

Ring system

Benzene ×2 Benzodioxane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.047990-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK4.320592-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.663782-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.638457-
DOCK_PRIMARY_POSE_ID8139-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194;D:ARG287-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C1COc2ccccc2O1-
DOCK_SCORE-23.383500-
DOCK_SCORE_INTER-25.151800-
DOCK_SCORE_INTER_KCAL-6.007407-
DOCK_SCORE_INTER_NORM-1.047990-
DOCK_SCORE_INTRA1.768340-
DOCK_SCORE_INTRA_KCAL0.422361-
DOCK_SCORE_INTRA_NORM0.073681-
DOCK_SCORE_KCAL-5.585055-
DOCK_SCORE_NORM-0.974312-
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_T04_top1000.sdf-
DOCK_SOURCE_FORMULAC17H16N2O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.690900-
DOCK_SOURCE_MW328.324000-
DOCK_SOURCE_NAMEZ49728376-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA89.380000-
DOCK_STRAIN_DELTA23.368920-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
EXACT_MASS328.105921612Da
FORMULAC17H16N2O5-
HBA6-
HBD2-
LOGP1.6908999999999998-
MOL_WEIGHT328.3240000000001g/mol
QED_SCORE0.6584312510573572-
ROTATABLE_BONDS4-
TPSA89.38000000000001A^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
T04 T04 dockmulti_91311c650f2e_T04 16
native pose available
 4.320591920190985 -23.3835 11 0.58 - Best pose
T04 — T04 16 poses · report dockmulti_91311c650f2e_T04
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
1552 4.320591920190985 -1.04799 -23.3835 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 23.4 Open pose
1556 4.352396289663738 -1.04522 -23.2065 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 32.6 Open pose
1548 4.458749490747423 -1.03286 -23.6045 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 32.3 Open pose
1560 4.503019329570258 -1.05105 -22.3184 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 24.8 Open pose
1554 5.415911283874433 -0.73929 -13.5664 1 11 9 0.47 0.17 0.20 0.20 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 27.9 Open pose
1562 5.560650536231469 -0.756332 -13.6821 1 10 10 0.53 0.17 0.20 0.20 - no geometry warning; 9 clashes; 13 protein contact clashes; moderate strain Δ 18.6 Open pose
1550 6.143349554742032 -0.50197 -3.52791 0 11 10 0.53 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein contact clashes; high strain Δ 53.7 Open pose
1561 6.385517501531519 -1.11228 -24.081 1 13 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 17.0 Open pose
1558 7.034294582082198 -0.538906 -9.98808 1 9 9 0.47 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.4 Open pose
1555 7.130405382003719 -1.11811 -26.6386 3 11 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 27.1 Open pose
1551 7.64809407012059 -1.09919 -26.5965 3 11 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 28.7 Open pose
1557 7.649936309773597 -1.09398 -21.7184 3 12 12 0.63 0.17 0.20 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 35.4 Open pose
1549 56.74128364952563 -1.09183 -17.6835 1 12 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
1553 57.27019077567894 -1.15729 -24.9285 2 13 12 0.63 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1563 57.386543931636076 -1.07211 -26.7835 2 11 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
1559 58.227538619648016 -1.03376 -26.1375 3 11 11 0.58 0.17 0.40 0.60 - yes excluded; geometry warning; 11 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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⚗ AI Structural Analysis

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