FAIRMol

Z31287542

ID 1728

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

SMILES: O=C1/C(=C/N/N=C(\O)[C@@H]2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1Cl

Formula: C25H18ClN3O5 | MW: 475.8880000000002

LogP: 4.169000000000002 | TPSA: 100.46000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: OMSUOGHKOWWGHU-OEHGHSTBSA-N

Recognized patterns

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

Bio motif

Acrylamide Catechol Michael acceptor N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Michael acceptor (extended) Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Tertiary amine Lactam ×2 Chlorine Aryl ether ×2 Imide Enone Imine Ether ×2 Alkene

Ring system

Benzene ×3 Benzodioxane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.002310-
DOCK_BASE_INTER_RANK-0.530018-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK6.362895-
DOCK_FINAL_RANK6.656832-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656964-
DOCK_MAX_CLASH_OVERLAP0.656873-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK5.396061-
DOCK_PRE_RANK5.548582-
DOCK_PRIMARY_POSE_ID14632-
DOCK_PRIMARY_POSE_ID22413-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1-
DOCK_SCAFFOLDO=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1-
DOCK_SCORE-34.759300-
DOCK_SCORE-17.733100-
DOCK_SCORE_INTER-34.078700-
DOCK_SCORE_INTER-18.020600-
DOCK_SCORE_INTER_KCAL-8.139561-
DOCK_SCORE_INTER_KCAL-4.304148-
DOCK_SCORE_INTER_NORM-1.002310-
DOCK_SCORE_INTER_NORM-0.530018-
DOCK_SCORE_INTRA-0.680613-
DOCK_SCORE_INTRA0.287496-
DOCK_SCORE_INTRA_KCAL-0.162562-
DOCK_SCORE_INTRA_KCAL0.068667-
DOCK_SCORE_INTRA_NORM-0.020018-
DOCK_SCORE_INTRA_NORM0.008456-
DOCK_SCORE_KCAL-8.302120-
DOCK_SCORE_KCAL-4.235480-
DOCK_SCORE_NORM-1.022330-
DOCK_SCORE_NORM-0.521562-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.169000-
DOCK_SOURCE_LOGP4.169000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA100.460000-
DOCK_SOURCE_TPSA100.460000-
DOCK_STRAIN_DELTA28.113906-
DOCK_STRAIN_DELTA30.470845-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT11-
EXACT_MASS475.09349835599994Da
FORMULAC25H18ClN3O5-
HBA6-
HBD2-
LOGP4.169000000000002-
MOL_WEIGHT475.8880000000002g/mol
QED_SCORE0.1930305032417551-
ROTATABLE_BONDS4-
TPSA100.46000000000001A^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
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 6.362894906302285 -34.7593 15 0.79 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 6.65683249614964 -17.7331 10 0.56 - Best pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_T08
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
1779 6.362894906302285 -1.00231 -34.7593 5 16 15 0.79 0.17 0.20 0.40 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 28.1 Open pose
1775 7.381873486927055 -1.00249 -34.1913 3 15 13 0.68 0.17 0.20 0.40 - no geometry warning; 22 clashes; 10 protein contact clashes; high strain Δ 29.3 Open pose
1777 11.034925068747938 -0.796489 -26.3507 7 14 12 0.63 0.50 0.40 0.60 - no geometry warning; 23 clashes; 20 protein contact clashes; high strain Δ 34.5 Open pose
1772 9.973633996079457 -0.853242 -29.4952 3 14 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 43.4 Open pose
1778 10.532989889066936 -0.858661 -28.5266 5 16 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 26 clashes; 2 protein clashes; high strain Δ 23.1 Open pose
1774 11.351521090813517 -0.830186 -28.7737 6 15 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 24 clashes; 2 protein clashes; high strain Δ 42.7 Open pose
1776 59.89649397706476 -0.993809 -32.4432 9 16 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 26 clashes; 1 protein clash Open pose
1773 62.14887926540412 -0.831363 -26.9644 5 14 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 20 clashes; 3 protein clashes Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_T11
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
1897 6.65683249614964 -0.530018 -17.7331 3 11 10 0.56 0.20 0.40 0.50 - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 30.5 Open pose
1892 7.817742310505682 -0.729689 -25.149 7 15 15 0.83 0.40 0.40 0.50 - no geometry warning; 22 clashes; 10 protein contact clashes; high strain Δ 28.7 Open pose
1891 8.693266838367844 -0.487996 -16.2213 2 13 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 2 protein clashes; high strain Δ 21.1 Open pose
1895 9.27929831161449 -0.504443 -17.4011 2 15 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 29.5 Open pose
1894 9.482021802388475 -0.737126 -23.0241 7 14 14 0.78 0.40 0.40 0.75 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 30.5 Open pose
1890 13.587741341977 -0.590498 -19.8688 4 13 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 21 clashes; 3 protein clashes; high strain Δ 39.1 Open pose
1896 59.86449394472726 -0.625537 -20.2787 5 17 15 0.83 0.20 0.20 0.50 - yes excluded; geometry warning; 24 clashes; 1 protein clash Open pose
1893 62.98853394863377 -0.570573 -19.1672 6 11 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 22 clashes; 3 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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