FAIRMol

Z241910386

ID 442

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: O=c1[nH]c2ccccc2n1[C@H]1CC[N@@H+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Formula: C28H30F2N3O+ | MW: 462.5640000000002

LogP: 4.439900000000004 | TPSA: 42.23

HBA/HBD: 1/2 | RotB: 7

InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3

Functional group

Fluorine ×2

Ring system

Benzene ×3 Benzimidazole Imidazole Piperidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.789797-
DOCK_BASE_INTER_RANK-0.808157-
DOCK_BASE_INTER_RANK-0.900929-
DOCK_BASE_INTER_RANK-0.638654-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.538600-
DOCK_FINAL_RANK0.970275-
DOCK_FINAL_RANK1.302674-
DOCK_FINAL_RANK2.496284-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.635156-
DOCK_MAX_CLASH_OVERLAP0.635150-
DOCK_MAX_CLASH_OVERLAP0.635209-
DOCK_MAX_CLASH_OVERLAP0.635162-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.479782-
DOCK_PRE_RANK0.922771-
DOCK_PRE_RANK1.259834-
DOCK_PRE_RANK2.466876-
DOCK_PRIMARY_POSE_ID553-
DOCK_PRIMARY_POSE_ID1889-
DOCK_PRIMARY_POSE_ID4563-
DOCK_PRIMARY_POSE_ID12070-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY214;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccccc2)c2ccccc2)CC1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccccc2)c2ccccc2)CC1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccccc2)c2ccccc2)CC1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccccc2)c2ccccc2)CC1-
DOCK_SCORE-22.201000-
DOCK_SCORE-23.321300-
DOCK_SCORE-23.492700-
DOCK_SCORE-19.369500-
DOCK_SCORE_INTER-26.853100-
DOCK_SCORE_INTER-27.477300-
DOCK_SCORE_INTER-30.631600-
DOCK_SCORE_INTER-21.714300-
DOCK_SCORE_INTER_KCAL-6.413756-
DOCK_SCORE_INTER_KCAL-6.562843-
DOCK_SCORE_INTER_KCAL-7.316235-
DOCK_SCORE_INTER_KCAL-5.186374-
DOCK_SCORE_INTER_NORM-0.789797-
DOCK_SCORE_INTER_NORM-0.808157-
DOCK_SCORE_INTER_NORM-0.900929-
DOCK_SCORE_INTER_NORM-0.638654-
DOCK_SCORE_INTRA4.652110-
DOCK_SCORE_INTRA4.156060-
DOCK_SCORE_INTRA7.138900-
DOCK_SCORE_INTRA2.344780-
DOCK_SCORE_INTRA_KCAL1.111138-
DOCK_SCORE_INTRA_KCAL0.992658-
DOCK_SCORE_INTRA_KCAL1.705098-
DOCK_SCORE_INTRA_KCAL0.560041-
DOCK_SCORE_INTRA_NORM0.136827-
DOCK_SCORE_INTRA_NORM0.122237-
DOCK_SCORE_INTRA_NORM0.209968-
DOCK_SCORE_INTRA_NORM0.068964-
DOCK_SCORE_KCAL-5.302620-
DOCK_SCORE_KCAL-5.570199-
DOCK_SCORE_KCAL-5.611137-
DOCK_SCORE_KCAL-4.626328-
DOCK_SCORE_NORM-0.652970-
DOCK_SCORE_NORM-0.685920-
DOCK_SCORE_NORM-0.690962-
DOCK_SCORE_NORM-0.569690-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC28H30F2N3O+-
DOCK_SOURCE_FORMULAC28H30F2N3O+-
DOCK_SOURCE_FORMULAC28H30F2N3O+-
DOCK_SOURCE_FORMULAC28H30F2N3O+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.439900-
DOCK_SOURCE_LOGP4.439900-
DOCK_SOURCE_LOGP4.439900-
DOCK_SOURCE_LOGP4.439900-
DOCK_SOURCE_MW462.564000-
DOCK_SOURCE_MW462.564000-
DOCK_SOURCE_MW462.564000-
DOCK_SOURCE_MW462.564000-
DOCK_SOURCE_NAMEZ241910386-
DOCK_SOURCE_NAMEZ241910386-
DOCK_SOURCE_NAMEZ241910386-
DOCK_SOURCE_NAMEZ241910386-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA42.230000-
DOCK_SOURCE_TPSA42.230000-
DOCK_SOURCE_TPSA42.230000-
DOCK_SOURCE_TPSA42.230000-
DOCK_STRAIN_DELTA38.930426-
DOCK_STRAIN_DELTA33.533217-
DOCK_STRAIN_DELTA31.120076-
DOCK_STRAIN_DELTA23.153783-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT18-
EXACT_MASS462.23514544009Da
FORMULAC28H30F2N3O+-
HBA1-
HBD2-
LOGP4.439900000000004-
MOL_WEIGHT462.5640000000002g/mol
QED_SCORE0.4190391200986762-
ROTATABLE_BONDS7-
TPSA42.23A^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
T03 T03 selection_import_t03 1
native pose available
 0.9702747671120705 -23.3213 16 0.80 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.3026736493512256 -23.4927 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.496284416676325 -19.3695 10 0.77 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.5385995594213915 -22.201 14 0.67 - Best pose
T03 — T03 1 poses · report selection_import_t03
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
534 0.9702747671120705 -0.808157 -23.3213 1 17 16 0.80 0.14 0.20 0.20 - no geometry warning; 14 clashes; 1 protein contact clash; high strain Δ 33.5 Open 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
500 1.3026736493512256 -0.900929 -23.4927 1 16 13 0.68 0.17 0.20 0.20 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 31.1 Open pose
T18 — T18 1 poses · report selection_import_t18
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
549 2.496284416676325 -0.638654 -19.3695 5 15 10 0.77 - - - - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 23.2 Open pose
T01 — T01 1 poses · report selection_import_t01
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
553 2.5385995594213915 -0.789797 -22.201 4 18 14 0.67 0.20 0.40 0.60 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 38.9 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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