FAIRMol

Z44825913

ID 1922

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1

Formula: C25H26N2O4 | MW: 418.49300000000017

LogP: 4.738200000000004 | TPSA: 91.15

HBA/HBD: 5/3 | RotB: 6

InChIKey: WZNZICJJWYAHRZ-CVKSISIWSA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.674558-
DOCK_BASE_INTER_RANK-0.605048-
DOCK_BASE_INTER_RANK-0.714797-
DOCK_BASE_INTER_RANK-0.626861-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK5.078465-
DOCK_FINAL_RANK6.677004-
DOCK_FINAL_RANK6.569067-
DOCK_FINAL_RANK6.070028-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.621114-
DOCK_MAX_CLASH_OVERLAP0.656743-
DOCK_MAX_CLASH_OVERLAP0.618616-
DOCK_MAX_CLASH_OVERLAP0.625626-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.842235-
DOCK_PRE_RANK5.140889-
DOCK_PRE_RANK5.411948-
DOCK_PRE_RANK5.095933-
DOCK_PRIMARY_POSE_ID16868-
DOCK_PRIMARY_POSE_ID19454-
DOCK_PRIMARY_POSE_ID22033-
DOCK_PRIMARY_POSE_ID29787-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLU138;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU136;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:GLN341;A:GLU343;A:LEU339;A:LEU350;A:LEU372;A:PRO340;A:PRO344;A:PRO373;A:TYR370;A:TYR371-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc(COc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1-
DOCK_SCORE-17.668800-
DOCK_SCORE-12.463500-
DOCK_SCORE-25.706900-
DOCK_SCORE-15.057800-
DOCK_SCORE_INTER-20.911300-
DOCK_SCORE_INTER-18.756500-
DOCK_SCORE_INTER-22.158700-
DOCK_SCORE_INTER-19.432700-
DOCK_SCORE_INTER_KCAL-4.994580-
DOCK_SCORE_INTER_KCAL-4.479915-
DOCK_SCORE_INTER_KCAL-5.292517-
DOCK_SCORE_INTER_KCAL-4.641423-
DOCK_SCORE_INTER_NORM-0.674558-
DOCK_SCORE_INTER_NORM-0.605048-
DOCK_SCORE_INTER_NORM-0.714797-
DOCK_SCORE_INTER_NORM-0.626861-
DOCK_SCORE_INTRA3.240360-
DOCK_SCORE_INTRA6.292980-
DOCK_SCORE_INTRA-3.548160-
DOCK_SCORE_INTRA4.345160-
DOCK_SCORE_INTRA_KCAL0.773947-
DOCK_SCORE_INTRA_KCAL1.503053-
DOCK_SCORE_INTRA_KCAL-0.847464-
DOCK_SCORE_INTRA_KCAL1.037824-
DOCK_SCORE_INTRA_NORM0.104528-
DOCK_SCORE_INTRA_NORM0.202999-
DOCK_SCORE_INTRA_NORM-0.114457-
DOCK_SCORE_INTRA_NORM0.140167-
DOCK_SCORE_KCAL-4.220122-
DOCK_SCORE_KCAL-2.976857-
DOCK_SCORE_KCAL-6.139990-
DOCK_SCORE_KCAL-3.596495-
DOCK_SCORE_NORM-0.569961-
DOCK_SCORE_NORM-0.402049-
DOCK_SCORE_NORM-0.829254-
DOCK_SCORE_NORM-0.485735-
DOCK_SCORE_RESTR0.002135-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.029745-
DOCK_SCORE_RESTR_NORM0.000069-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000960-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.738200-
DOCK_SOURCE_LOGP4.738200-
DOCK_SOURCE_LOGP5.313000-
DOCK_SOURCE_LOGP4.738200-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_NAMEZ44825913-
DOCK_SOURCE_NAMEZ44825913-
DOCK_SOURCE_NAMEZ44825913-
DOCK_SOURCE_NAMEZ44825913-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.150000-
DOCK_SOURCE_TPSA91.150000-
DOCK_SOURCE_TPSA94.640000-
DOCK_SOURCE_TPSA91.150000-
DOCK_STRAIN_DELTA15.937179-
DOCK_STRAIN_DELTA37.601906-
DOCK_STRAIN_DELTA31.285322-
DOCK_STRAIN_DELTA28.234910-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT14-
EXACT_MASS418.189257312Da
FORMULAC25H26N2O4-
HBA5-
HBD3-
LOGP4.738200000000004-
MOL_WEIGHT418.49300000000017g/mol
QED_SCORE0.30636853400481656-
ROTATABLE_BONDS6-
TPSA91.15A^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
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 5.078465377038726 -17.6688 11 0.52 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 6.070028062186231 -15.0578 6 0.40 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 6.569067129850437 -25.7069 11 0.61 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 6.67700367857695 -12.4635 12 0.71 - Best pose
T09 — T09 6 poses · report dockmulti_91311c650f2e_T09
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
1671 5.078465377038726 -0.674558 -17.6688 5 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; moderate strain Δ 15.9 Open pose
1667 6.151916584440011 -0.751671 -21.068 6 15 12 0.57 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 25.9 Open pose
1672 6.711103481575719 -0.801352 -27.6028 3 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.2 Open pose
1668 6.996774341171853 -0.832243 -25.5542 1 18 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.2 Open pose
1669 8.488065523537903 -0.686391 -16.9678 2 12 7 0.33 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 23.3 Open pose
1670 8.671549568984368 -0.813866 -22.3824 1 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 22.9 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_T14
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
1766 6.070028062186231 -0.626861 -15.0578 3 12 6 0.40 0.17 0.20 0.20 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 28.2 Open pose
1767 8.311080084191497 -0.683886 -20.5437 6 12 6 0.40 0.33 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 18.7 Open pose
1768 9.678015866246565 -0.558029 -10.626 6 16 12 0.80 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 25.9 Open pose
1769 10.05306748323898 -0.583971 -18.1236 6 12 8 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
1771 10.367747954352058 -0.584349 -16.5336 6 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 24.9 Open pose
1770 11.018545100891457 -0.665673 -19.0778 4 20 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 22.7 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
1517 6.569067129850437 -0.714797 -25.7069 5 15 11 0.61 0.40 0.40 0.50 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 31.3 Open pose
1520 7.07756273139173 -0.692888 -17.8744 2 17 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.6 Open pose
1514 7.703201902543371 -0.771304 -19.5095 4 17 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.8 Open pose
1519 9.014348879417959 -0.775791 -16.9657 2 19 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 33.3 Open pose
1515 9.0524734292188 -0.71679 -15.6027 3 17 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1518 9.370152639181633 -0.71571 -22.5751 5 16 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 37.3 Open pose
1513 9.405330573083932 -0.660583 -16.8113 4 17 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 28.8 Open pose
1516 10.868631208614671 -0.691233 -15.3656 4 19 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 27.7 Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
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
1648 6.67700367857695 -0.605048 -12.4635 9 14 12 0.71 0.46 0.36 0.36 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 37.6 Open pose
1646 8.842730092945274 -0.741849 -19.1839 9 17 15 0.88 0.31 0.36 0.45 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.6 Open pose
1647 9.189121972157071 -0.699005 -19.2367 7 14 13 0.76 0.15 0.27 0.36 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.9 Open pose
1652 10.89010051279678 -0.670585 -12.8761 12 18 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 29.7 Open pose
1649 11.496573827312256 -0.455296 -13.9341 5 13 12 0.71 0.08 0.18 0.27 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
1650 12.933719945687308 -0.824603 -28.0973 9 18 15 0.88 0.31 0.45 0.55 - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high strain Δ 36.8 Open pose
1651 12.969788612387685 -0.626618 -18.5761 10 16 16 0.94 0.46 0.55 0.64 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 38.5 Open pose
1653 15.839061998389813 -0.500924 -6.48078 8 13 12 0.71 0.38 0.27 0.45 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 37.3 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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