FAIRMol

OSA_Lib_178

ID 2692

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: C[NH+]1CCN([C@]23CCN(CCC[NH+]4CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C33H50N4+2 | MW: 502.79100000000017

LogP: 2.4501000000000044 | TPSA: 15.360000000000003

HBA/HBD: 2/2 | RotB: 7

InChIKey: ZLHFKUBQDTULIC-NTCBOEBKSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×2 P-gp efflux flag ×2

Functional group

Tertiary amine ×2

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.608074-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.115940-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614848-
DOCK_POSE_COUNT28-
DOCK_PRE_RANK4.224926-
DOCK_PRIMARY_POSE_ID32448-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:SER86;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CC[NH2+]CC4)CCN(CCC[NH+]4CCCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.303400-
DOCK_SCORE_INTER-22.498700-
DOCK_SCORE_INTER_KCAL-5.373725-
DOCK_SCORE_INTER_NORM-0.608074-
DOCK_SCORE_INTRA1.195340-
DOCK_SCORE_INTRA_KCAL0.285502-
DOCK_SCORE_INTRA_NORM0.032306-
DOCK_SCORE_KCAL-5.088232-
DOCK_SCORE_NORM-0.575768-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC33H50N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.450100-
DOCK_SOURCE_MW502.791000-
DOCK_SOURCE_NAMEOSA_Lib_178-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA15.360000-
DOCK_STRAIN_DELTA26.850243-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS502.40245044017996Da
FORMULAC33H50N4+2-
HBA2-
HBD2-
LOGP2.4501000000000044-
MOL_WEIGHT502.79100000000017g/mol
QED_SCORE0.6048897107337323-
ROTATABLE_BONDS7-
TPSA15.360000000000003A^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
T15 T15 dockmulti_91311c650f2e_T15 28
native pose available
 5.1159403565707064 -21.3034 7 0.54 - Best pose
T15 — T15 28 poses · report dockmulti_91311c650f2e_T15
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
1606 5.1159403565707064 -0.608074 -21.3034 2 14 7 0.54 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 26.9 Open pose
1583 5.56491623587498 -0.607538 -21.6315 1 16 10 0.77 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 34.2 Open pose
1581 5.671181497464687 -0.62625 -23.3651 0 17 10 0.77 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 31.4 Open pose
1598 5.727451319358343 -0.609108 -22.7501 1 15 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 37.0 Open pose
1599 5.83278391688568 -0.589514 -20.2174 1 16 10 0.77 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 25.0 Open pose
1591 5.900617774753433 -0.461997 -17.8032 0 16 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 43.6 Open pose
1604 5.902796931782769 -0.641701 -22.6177 3 14 7 0.54 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 22.8 Open pose
1587 5.982080341298055 -0.581691 -18.7442 1 16 11 0.85 - - - - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 37.8 Open pose
1589 6.173458439745559 -0.707712 -21.3161 1 18 10 0.77 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 43.6 Open pose
1600 6.395375306027925 -0.500093 -15.937 1 15 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 34.2 Open pose
1607 6.934578098387895 -0.604208 -19.5895 0 17 10 0.77 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 33.0 Open pose
1595 7.072171941142523 -0.477931 -16.2331 0 16 10 0.77 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 48.0 Open pose
1586 54.80440054767003 -0.628101 -22.9795 2 17 10 0.77 - - - - no geometry warning; 17 clashes; 6 protein contact clashes Open pose
1582 55.03553648675341 -0.686538 -22.464 3 15 8 0.62 - - - - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
1588 55.041487997162804 -0.555279 -17.1175 2 12 9 0.69 - - - - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
1592 55.332693886998385 -0.483716 -15.1878 1 13 10 0.77 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
1594 55.67313750814752 -0.444688 -14.2613 2 15 10 0.77 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1590 55.750888645685805 -0.471917 -15.411 3 15 8 0.62 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
1601 55.80992209306253 -0.588529 -18.364 1 14 7 0.54 - - - - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
1596 56.23289365963585 -0.605185 -19.5025 2 19 13 1.00 - - - - no geometry warning; 17 clashes; 11 protein contact clashes Open pose
1602 56.4068286105152 -0.541389 -14.7919 1 17 10 0.77 - - - - no geometry warning; 16 clashes; 12 protein contact clashes Open pose
1597 55.701344434395786 -0.533822 -18.98 1 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1580 56.05767756233878 -0.664351 -22.0626 3 15 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1584 56.45054840587429 -0.500844 -16.788 2 15 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1605 56.47338969652337 -0.580943 -20.3297 2 15 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1585 56.86678311919669 -0.540405 -17.2749 1 13 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1593 56.951845520858484 -0.571892 -18.3283 1 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1603 56.97940815748038 -0.547802 -18.7099 1 13 6 0.46 - - - - 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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