FAIRMol

ulfkktlib_2648

ID 2099

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

SMILES: C=CCOC(=O)COC1=C([C@@H](C[N+](=O)O)c2ccccc2)C(=O)N(C(=O)C[NH3+])C1

Formula: C19H23N3O7+2 | MW: 405.40700000000004

LogP: -0.4510999999999983 | TPSA: 140.86

HBA/HBD: 6/2 | RotB: 10

InChIKey: DQOLSAVYJBGDIZ-AWEZNQCLSA-O

Recognized patterns

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

Bio motif

N-Methyl amide ×4 H-bond acceptor N ×2 H-bond acceptor O ×6 H-bond donor ×2 Gatekeeper aromatic Michael acceptor (extended) Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×3 Amide ×2 Ester Tertiary amine Lactam ×2 Imide Enone Ether ×2 Alkene ×2 Enol ether Vinyl

Ring system

Benzene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.017700-
DOCK_BASE_INTER_RANK-1.043840-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK1.809697-
DOCK_FINAL_RANK0.746031-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.682882-
DOCK_MAX_CLASH_OVERLAP0.615468-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.593674-
DOCK_PRE_RANK0.605858-
DOCK_PRIMARY_POSE_ID2900-
DOCK_PRIMARY_POSE_ID4258-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDO=C1NCC=C1Cc1ccccc1-
DOCK_SCAFFOLDO=C1NCC=C1Cc1ccccc1-
DOCK_SCORE-28.697200-
DOCK_SCORE-31.609400-
DOCK_SCORE_INTER-29.513200-
DOCK_SCORE_INTER-30.271400-
DOCK_SCORE_INTER_KCAL-7.049110-
DOCK_SCORE_INTER_KCAL-7.230203-
DOCK_SCORE_INTER_NORM-1.017700-
DOCK_SCORE_INTER_NORM-1.043840-
DOCK_SCORE_INTRA0.816048-
DOCK_SCORE_INTRA-1.337990-
DOCK_SCORE_INTRA_KCAL0.194910-
DOCK_SCORE_INTRA_KCAL-0.319574-
DOCK_SCORE_INTRA_NORM0.028140-
DOCK_SCORE_INTRA_NORM-0.046137-
DOCK_SCORE_KCAL-6.854211-
DOCK_SCORE_KCAL-7.549779-
DOCK_SCORE_NORM-0.989558-
DOCK_SCORE_NORM-1.089980-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H23N3O7+2-
DOCK_SOURCE_FORMULAC19H23N3O7+2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP-0.451100-
DOCK_SOURCE_LOGP-0.451100-
DOCK_SOURCE_MW405.407000-
DOCK_SOURCE_MW405.407000-
DOCK_SOURCE_NAMEulfkktlib_2648-
DOCK_SOURCE_NAMEulfkktlib_2648-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA140.860000-
DOCK_SOURCE_TPSA140.860000-
DOCK_STRAIN_DELTA97.544431-
DOCK_STRAIN_DELTA70.633123-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT07-
EXACT_MASS405.15250291617997Da
FORMULAC19H23N3O7+2-
HBA6-
HBD2-
LOGP-0.4510999999999983-
MOL_WEIGHT405.40700000000004g/mol
QED_SCORE0.3050255763758002-
ROTATABLE_BONDS10-
TPSA140.86A^2

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
T07 T07 selection_import_t07 1
native pose available
 0.7460309297083575 -31.6094 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.8096965713024318 -28.6972 11 0.65 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
195 0.7460309297083575 -1.04384 -31.6094 12 19 15 0.79 0.17 0.20 0.40 - no geometry warning; 6 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 70.6 Open pose
T05 — T05 1 poses · report selection_import_t05
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
190 1.8096965713024318 -1.0177 -28.6972 10 14 11 0.65 0.43 0.50 0.60 - no geometry warning; 14 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 97.5 Open pose
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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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