FAIRMol

Z46089428

ID 2329

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

SMILES: C[C@H](NC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)c1)c1ccccc1

Formula: C30H26N4O2 | MW: 474.56400000000014

LogP: 5.255360000000005 | TPSA: 105.78

HBA/HBD: 4/2 | RotB: 8

InChIKey: DDYBXSYIBASVAM-AWICYRQWSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×2 Nitrile ×2 Enone ×2 Alkene ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.626431-
DOCK_BASE_INTER_RANK-0.428720-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.919630-
DOCK_FINAL_RANK5.371793-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASP1391-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617604-
DOCK_MAX_CLASH_OVERLAP0.617587-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK6.415870-
DOCK_PRE_RANK5.010600-
DOCK_PRIMARY_POSE_ID24804-
DOCK_PRIMARY_POSE_ID49242-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASP139;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(C=Cc1cccc(C=CC(=O)NCc2ccccc2)c1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1cccc(C=CC(=O)NCc2ccccc2)c1)NCc1ccccc1-
DOCK_SCORE-18.829700-
DOCK_SCORE-16.754000-
DOCK_SCORE_INTER-22.551500-
DOCK_SCORE_INTER-15.433900-
DOCK_SCORE_INTER_KCAL-5.386336-
DOCK_SCORE_INTER_KCAL-3.686325-
DOCK_SCORE_INTER_NORM-0.626431-
DOCK_SCORE_INTER_NORM-0.428720-
DOCK_SCORE_INTRA3.721800-
DOCK_SCORE_INTRA-1.320040-
DOCK_SCORE_INTRA_KCAL0.888937-
DOCK_SCORE_INTRA_KCAL-0.315286-
DOCK_SCORE_INTRA_NORM0.103383-
DOCK_SCORE_INTRA_NORM-0.036668-
DOCK_SCORE_KCAL-4.497399-
DOCK_SCORE_KCAL-4.001626-
DOCK_SCORE_NORM-0.523048-
DOCK_SCORE_NORM-0.465388-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC30H26N4O2-
DOCK_SOURCE_FORMULAC30H26N4O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP5.255360-
DOCK_SOURCE_LOGP5.255360-
DOCK_SOURCE_MW474.564000-
DOCK_SOURCE_MW474.564000-
DOCK_SOURCE_NAMEZ46089428-
DOCK_SOURCE_NAMEZ46089428-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA105.780000-
DOCK_SOURCE_TPSA105.780000-
DOCK_STRAIN_DELTA20.395995-
DOCK_STRAIN_DELTA18.019877-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT20-
EXACT_MASS474.205576072Da
FORMULAC30H26N4O2-
HBA4-
HBD2-
LOGP5.255360000000005-
MOL_WEIGHT474.56400000000014g/mol
QED_SCORE0.34324045700477773-
ROTATABLE_BONDS8-
TPSA105.78A^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
 5.371792974970813 -16.754 6 0.75 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 4
native pose available
 6.91962990572614 -18.8297 10 0.62 - 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
2277 5.371792974970813 -0.42872 -16.754 4 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 14 clashes; 8 protein contact clashes; moderate strain Δ 18.0 Open pose
2275 6.518367296544532 -0.466675 -19.6458 5 14 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.7 Open pose
2276 7.462611287700577 -0.466895 -16.0676 4 10 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.2 Open pose
2274 58.00761156620988 -0.526291 -19.6329 5 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T12 — T12 4 poses · report dockmulti_91311c650f2e_T12
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
1861 6.91962990572614 -0.626431 -18.8297 6 14 10 0.62 0.25 0.30 0.40 - no geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 20.4 Open pose
1860 8.251726697025088 -0.733998 -28.4749 7 15 10 0.62 0.42 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 18.9 Open pose
1858 9.464040228646029 -0.704181 -26.1419 5 19 15 0.94 0.17 0.20 0.30 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 30.3 Open pose
1859 58.763513563658826 -0.896526 -25.2964 8 20 14 0.88 0.42 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash 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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