FAIRMol

Z31287542

ID 745

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)[C@H]1COc2ccccc2O1

Formula: C25H18ClN3O5 | MW: 475.8880000000002

LogP: 3.3287000000000013 | TPSA: 96.97000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: OMSUOGHKOWWGHU-DAKPFUFHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Lactam Clear highlight

Bio motif

Acrylamide Catechol Michael acceptor Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Michael acceptor (extended) Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×3 Amide ×3 Tertiary amine Lactam ×2 Chlorine Aryl ether ×2 Imide Enone Hydrazine Ether ×2 Alkene

Ring system

Benzene ×3 Benzodioxane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.831972-
DOCK_BASE_INTER_RANK-0.634882-
DOCK_BASE_INTER_RANK-0.944570-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT25.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK8.486206-
DOCK_FINAL_RANK7.533782-
DOCK_FINAL_RANK9.232989-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.664612-
DOCK_MAX_CLASH_OVERLAP0.664665-
DOCK_MAX_CLASH_OVERLAP0.664666-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK6.686097-
DOCK_PRE_RANK6.044425-
DOCK_PRE_RANK7.871351-
DOCK_PRIMARY_POSE_ID6170-
DOCK_PRIMARY_POSE_ID8101-
DOCK_PRIMARY_POSE_ID46316-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR180;A:TRP47;A:TYR162;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCAFFOLDO=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1-
DOCK_SCORE-28.680400-
DOCK_SCORE-21.491600-
DOCK_SCORE-33.992900-
DOCK_SCORE_INTER-28.287000-
DOCK_SCORE_INTER-21.586000-
DOCK_SCORE_INTER-32.115400-
DOCK_SCORE_INTER_KCAL-6.756237-
DOCK_SCORE_INTER_KCAL-5.155730-
DOCK_SCORE_INTER_KCAL-7.670635-
DOCK_SCORE_INTER_NORM-0.831972-
DOCK_SCORE_INTER_NORM-0.634882-
DOCK_SCORE_INTER_NORM-0.944570-
DOCK_SCORE_INTRA-0.393330-
DOCK_SCORE_INTRA0.094362-
DOCK_SCORE_INTRA-1.877520-
DOCK_SCORE_INTRA_KCAL-0.093945-
DOCK_SCORE_INTRA_KCAL0.022538-
DOCK_SCORE_INTRA_KCAL-0.448438-
DOCK_SCORE_INTRA_NORM-0.011569-
DOCK_SCORE_INTRA_NORM0.002775-
DOCK_SCORE_INTRA_NORM-0.055221-
DOCK_SCORE_KCAL-6.850199-
DOCK_SCORE_KCAL-5.133183-
DOCK_SCORE_KCAL-8.119068-
DOCK_SCORE_NORM-0.843540-
DOCK_SCORE_NORM-0.632106-
DOCK_SCORE_NORM-0.999791-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_FORMULAC25H18ClN3O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_LOGP3.328700-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_MW475.888000-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_NAMEZ31287542-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA96.970000-
DOCK_SOURCE_TPSA96.970000-
DOCK_SOURCE_TPSA96.970000-
DOCK_STRAIN_DELTA42.001828-
DOCK_STRAIN_DELTA36.822615-
DOCK_STRAIN_DELTA34.693959-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT19-
EXACT_MASS475.09349835599994Da
FORMULAC25H18ClN3O5-
HBA6-
HBD2-
LOGP3.3287000000000013-
MOL_WEIGHT475.8880000000002g/mol
QED_SCORE0.3411629153479531-
ROTATABLE_BONDS4-
TPSA96.97000000000001A^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 8
native pose available
 7.533781901841193 -21.4916 12 0.63 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 8.48620637071585 -28.6804 14 0.70 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 4
native pose available
 9.232988641186012 -33.9929 7 0.26 - Best pose
T04 — T04 8 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
1514 7.533781901841193 -0.634882 -21.4916 2 12 12 0.63 0.33 0.40 0.40 - no geometry warning; 22 clashes; 7 protein contact clashes; high strain Δ 36.8 Open pose
1519 7.946048041711834 -0.337285 -12.4181 0 12 10 0.53 0.00 0.00 0.00 - no geometry warning; 23 clashes; 9 protein contact clashes; high strain Δ 26.6 Open pose
1516 8.037752732679447 -0.832101 -28.9631 1 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 24 clashes; 7 protein contact clashes; high strain Δ 42.8 Open pose
1518 8.546547835918052 -0.85907 -28.691 2 12 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 30.3 Open pose
1520 8.565928211114365 -0.5023 -13.6734 2 12 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 30.2 Open pose
1515 8.800782866793854 -0.706498 -24.139 3 10 10 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 17.2 Open pose
1517 58.99014428676841 -0.436484 -11.9302 1 15 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
1521 62.87410528533428 -0.498737 -17.4697 3 12 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 4 protein clashes Open pose
T03 — T03 8 poses · report dockmulti_91311c650f2e_T03
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
2852 8.48620637071585 -0.831972 -28.6804 2 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 42.0 Open pose
2859 8.441706828631817 -0.587213 -21.1824 0 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 28.1 Open pose
2858 8.61612676343768 -0.675324 -23.4232 2 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 23.8 Open pose
2856 9.22048295162044 -0.754895 -24.7354 0 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 26.1 Open pose
2853 10.330473319524868 -0.645165 -22.0761 3 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 3 protein clashes; high strain Δ 21.7 Open pose
2854 13.695905445005074 -0.777668 -28.4251 3 13 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 24 clashes; 4 protein clashes; high strain Δ 41.7 Open pose
2857 59.549788082864985 -0.834785 -25.7247 4 14 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
2855 62.18538355187409 -0.659105 -21.5791 3 13 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose
T19 — T19 4 poses · report dockmulti_91311c650f2e_T19
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
1583 9.232988641186012 -0.94457 -33.9929 6 19 7 0.26 0.08 0.20 0.25 - no geometry warning; 25 clashes; 13 protein contact clashes; high strain Δ 34.7 Open pose
1584 9.137800022550554 -0.902122 -29.855 4 20 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 20.5 Open pose
1586 9.221161529299227 -0.703799 -25.1048 9 5 5 0.19 0.17 0.60 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 25.8 Open pose
1585 58.98715940547089 -0.876248 -31.2541 6 22 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 25 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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