FAIRMol

ulfkktlib_3721

ID 1929

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: CN(C)/C=C1\C(=O)[C@@H](/C=N\CC/[NH+]=C\[C@H]2C(O)=C(C=[N+](C)C)c3ccccc32)c2ccccc21

Formula: C28H32N4O2+2 | MW: 456.5900000000002

LogP: 1.8870000000000018 | TPSA: 69.88

HBA/HBD: 4/2 | RotB: 7

InChIKey: HQUMWEWEIMWJEZ-ASEVKUOQSA-P

Recognized patterns

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

Bio motif

Michael acceptor Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base Michael acceptor (extended) P-gp efflux flag

Functional group

Carbonyl Ketone Tertiary amine Enone Imine Alkene ×2 Enol ether

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.682995-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK5.155740-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:NDP3011-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613825-
DOCK_POSE_COUNT14-
DOCK_PRE_RANK1.957435-
DOCK_PRIMARY_POSE_ID16140-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_SCAFFOLDC=C1C(=O)C(C=NCC[NH+]=CC2C=Cc3ccccc32)c2ccccc21-
DOCK_SCORE-21.992200-
DOCK_SCORE_INTER-23.221800-
DOCK_SCORE_INTER_KCAL-5.546434-
DOCK_SCORE_INTER_NORM-0.682995-
DOCK_SCORE_INTRA1.229610-
DOCK_SCORE_INTRA_KCAL0.293687-
DOCK_SCORE_INTRA_NORM0.036165-
DOCK_SCORE_KCAL-5.252749-
DOCK_SCORE_NORM-0.646830-
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_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC28H32N4O2+2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.887000-
DOCK_SOURCE_MW456.590000-
DOCK_SOURCE_NAMEulfkktlib_3721-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA69.880000-
DOCK_STRAIN_DELTA65.305096-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
EXACT_MASS456.25142910418Da
FORMULAC28H32N4O2+2-
HBA4-
HBD2-
LOGP1.8870000000000018-
MOL_WEIGHT456.5900000000002g/mol
QED_SCORE0.28938203609102847-
ROTATABLE_BONDS7-
TPSA69.88A^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 14
native pose available
 5.155740312203035 -21.9922 13 0.62 - Best pose
T09 — T09 14 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
943 5.155740312203035 -0.682995 -21.9922 2 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 65.3 Open pose
954 5.581895086827499 -0.627151 -21.4642 1 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 69.1 Open pose
947 5.887912759674269 -0.582376 -19.6733 1 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 65.3 Open pose
946 6.34114894282035 -0.77439 -24.7957 2 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 66.1 Open pose
950 8.455004243492803 -0.723579 -19.9954 3 19 14 0.67 0.00 0.17 0.17 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 94.8 Open pose
952 8.6497207242308 -0.61874 -18.3952 2 15 12 0.57 0.29 0.17 0.17 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 86.3 Open pose
941 54.06703272536614 -0.633146 -18.0235 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
942 54.16920974889726 -0.561114 -17.485 3 14 10 0.48 0.29 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
945 55.21993551730869 -0.75376 -23.3692 1 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
949 55.231542952680904 -0.607383 -17.9901 3 20 15 0.71 0.00 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
948 56.06005616487332 -0.585058 -18.5735 3 14 10 0.48 0.29 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
944 56.24903751535288 -0.574172 -19.2804 2 13 10 0.48 0.29 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
951 56.76915910678876 -0.594088 -16.7777 2 14 12 0.57 0.00 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
953 59.26608234783549 -0.652314 -21.017 3 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes 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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