FAIRMol

Z2756516920

ID 3435

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)C[NH+]2CCN(C)CC2)cc1)c1ccccc1

Formula: C31H34N5O4+ | MW: 540.6440000000003

LogP: 2.198800000000001 | TPSA: 95.42

HBA/HBD: 6/3 | RotB: 7

InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Michael acceptor (extended) Clear highlight

Bio motif

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

Functional group

Carbonyl ×3 Amide ×2 Ester Secondary amine ×2 Tertiary amine ×2 Lactam Enone Ether Alkene

Ring system

Benzene ×3 Piperazine Indoline Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.437980-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.977240-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638799-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK5.093015-
DOCK_PRIMARY_POSE_ID49685-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)Nc1ccc(NC(=C2C(=O)Nc3ccccc32)c2ccccc2)cc1-
DOCK_SCORE-17.983000-
DOCK_SCORE_INTER-17.519200-
DOCK_SCORE_INTER_KCAL-4.184391-
DOCK_SCORE_INTER_NORM-0.437980-
DOCK_SCORE_INTRA-0.463812-
DOCK_SCORE_INTRA_KCAL-0.110780-
DOCK_SCORE_INTRA_NORM-0.011595-
DOCK_SCORE_KCAL-4.295168-
DOCK_SCORE_NORM-0.449575-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC31H34N5O4+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_LOGP2.198800-
DOCK_SOURCE_MW540.644000-
DOCK_SOURCE_NAMEZ2756516920-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA95.420000-
DOCK_STRAIN_DELTA43.403743-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS540.26053098809Da
FORMULAC31H34N5O4+-
HBA6-
HBD3-
LOGP2.198800000000001-
MOL_WEIGHT540.6440000000003g/mol
QED_SCORE0.3143274176131905-
ROTATABLE_BONDS7-
TPSA95.42A^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 1
native pose available
 6.977239866761014 -17.983 8 1.00 - Best pose
T20 — T20 1 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
2720 6.977239866761014 -0.43798 -17.983 5 10 8 1.00 0.00 0.00 0.00 - no geometry warning; 19 clashes; 5 protein contact clashes; high strain Δ 43.4 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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