FAIRMol

Z31287534

ID 3061

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: CCOC(=O)c1ccc(N2C(=O)/C(=C\NNC(=O)[C@H]3COc4ccccc4O3)c3ccccc3C2=O)cc1

Formula: C28H23N3O7 | MW: 513.5060000000002

LogP: 2.852000000000001 | TPSA: 123.27000000000001

HBA/HBD: 8/2 | RotB: 6

InChIKey: BGLMKQDFXAHMCZ-HVUZKSCUSA-N

Recognized patterns

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

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 ×7 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Michael acceptor (extended) Metal chelator ×4 P-gp efflux flag

Functional group

Carbonyl ×4 Amide ×3 Ester Tertiary amine Lactam ×2 Aryl ether ×2 Imide Enone Hydrazine Ether ×3 Alkene

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.488068-
DOCK_BASE_INTER_RANK-0.463598-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT26.000000-
DOCK_CLASH_COUNT26.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK10.216399-
DOCK_FINAL_RANK8.132318-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.663176-
DOCK_MAX_CLASH_OVERLAP0.663149-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK8.032641-
DOCK_PRE_RANK6.664077-
DOCK_PRIMARY_POSE_ID38099-
DOCK_PRIMARY_POSE_ID48990-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER470;A:THR397;A:THR463-
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-19.300400-
DOCK_SCORE-16.904500-
DOCK_SCORE_INTER-18.546600-
DOCK_SCORE_INTER-17.616700-
DOCK_SCORE_INTER_KCAL-4.429781-
DOCK_SCORE_INTER_KCAL-4.207678-
DOCK_SCORE_INTER_NORM-0.488068-
DOCK_SCORE_INTER_NORM-0.463598-
DOCK_SCORE_INTRA-0.753848-
DOCK_SCORE_INTRA0.712273-
DOCK_SCORE_INTRA_KCAL-0.180054-
DOCK_SCORE_INTRA_KCAL0.170124-
DOCK_SCORE_INTRA_NORM-0.019838-
DOCK_SCORE_INTRA_NORM0.018744-
DOCK_SCORE_KCAL-4.609823-
DOCK_SCORE_KCAL-4.037572-
DOCK_SCORE_NORM-0.507906-
DOCK_SCORE_NORM-0.444854-
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_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC28H23N3O7-
DOCK_SOURCE_FORMULAC28H23N3O7-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP2.852000-
DOCK_SOURCE_LOGP2.852000-
DOCK_SOURCE_MW513.506000-
DOCK_SOURCE_MW513.506000-
DOCK_SOURCE_NAMEZ31287534-
DOCK_SOURCE_NAMEZ31287534-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA123.270000-
DOCK_SOURCE_TPSA123.270000-
DOCK_STRAIN_DELTA48.395959-
DOCK_STRAIN_DELTA36.470686-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS513.153600076Da
FORMULAC28H23N3O7-
HBA8-
HBD2-
LOGP2.852000000000001-
MOL_WEIGHT513.5060000000002g/mol
QED_SCORE0.22331553530050072-
ROTATABLE_BONDS6-
TPSA123.27000000000001A^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
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 8.132317798208181 -16.9045 8 1.00 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 10.216398670888308 -19.3004 6 0.50 - Best pose
T20 — T20 4 poses · report dockmulti_91311c650f2e_T20
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
2025 8.132317798208181 -0.463598 -16.9045 4 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 26 clashes; 6 protein contact clashes; high strain Δ 36.5 Open pose
2026 10.17271809888462 -0.384009 -17.2008 4 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 38.7 Open pose
2027 10.474304697252336 -0.42103 -16.5518 6 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 39.9 Open pose
2028 60.33740454795263 -0.501281 -19.1848 4 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 24 clashes; 2 protein clashes Open pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
3458 10.216398670888308 -0.488068 -19.3004 4 12 6 0.50 - - - - no geometry warning; 26 clashes; 11 protein contact clashes; high strain Δ 48.4 Open pose
3460 10.121649237771289 -0.511835 -17.8144 2 17 8 0.67 - - - - yes excluded; geometry warning; 25 clashes; 1 protein clash; high strain Δ 42.9 Open pose
3461 10.144966313122978 -0.451715 -16.884 4 10 5 0.42 - - - - yes excluded; geometry warning; 24 clashes; 1 protein clash; high strain Δ 28.9 Open pose
3459 62.13032418933618 -0.58848 -23.778 5 16 8 0.67 - - - - yes excluded; geometry warning; 24 clashes; 2 protein clashes 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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