FAIRMol

OSA_Lib_78

ID 2742

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: O=C(C[N@H+]1CC[C@H](O)CC1)O[C@H]1C[C@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2

Formula: C32H44N2O3+2 | MW: 504.7150000000002

LogP: 2.1267000000000023 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 6

InChIKey: LOAWJKXPGJYKQN-XLTDDKOVSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.550024-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK6.057472-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.731714-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK5.306924-
DOCK_PRIMARY_POSE_ID32048-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA90;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-16.991300-
DOCK_SCORE_INTER-20.350900-
DOCK_SCORE_INTER_KCAL-4.860731-
DOCK_SCORE_INTER_NORM-0.550024-
DOCK_SCORE_INTRA3.359590-
DOCK_SCORE_INTRA_KCAL0.802425-
DOCK_SCORE_INTRA_NORM0.090800-
DOCK_SCORE_KCAL-4.058304-
DOCK_SCORE_NORM-0.459224-
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_FORMULAC32H44N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.126700-
DOCK_SOURCE_MW504.715000-
DOCK_SOURCE_NAMEOSA_Lib_78-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA24.509129-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS504.33409610818Da
FORMULAC32H44N2O3+2-
HBA3-
HBD3-
LOGP2.1267000000000023-
MOL_WEIGHT504.7150000000002g/mol
QED_SCORE0.5286529993281288-
ROTATABLE_BONDS6-
TPSA55.41A^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 24
native pose available
 6.057471577207003 -16.9913 9 0.69 - Best pose
T15 — T15 24 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
1206 6.057471577207003 -0.550024 -16.9913 3 15 9 0.69 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 24.5 Open pose
1221 6.315407895069826 -0.552202 -19.0757 2 17 9 0.69 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 28.7 Open pose
1222 6.396868021433944 -0.4918 -20.8905 3 15 11 0.85 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 23.1 Open pose
1208 6.471479280362145 -0.525208 -18.7339 4 15 11 0.85 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 33.4 Open pose
1213 6.5746044333112135 -0.571368 -17.097 4 15 10 0.77 - - - - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 28.0 Open pose
1216 55.867896123888166 -0.555888 -18.6878 2 14 7 0.54 - - - - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
1217 56.418001303279276 -0.519993 -14.637 1 15 8 0.62 - - - - no geometry warning; 20 clashes; 9 protein contact clashes Open pose
1207 56.53714887019562 -0.581795 -21.9229 3 15 9 0.69 - - - - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
1210 56.83512677003108 -0.527498 -19.1546 0 15 9 0.69 - - - - no geometry warning; 21 clashes; 10 protein contact clashes Open pose
1219 57.97340174272447 -0.464399 -13.3317 0 17 11 0.85 - - - - no geometry warning; 21 clashes; 14 protein contact clashes Open pose
1223 7.547724242800326 -0.577542 -23.9313 3 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 29.1 Open pose
1220 56.53185465922985 -0.473927 -15.5776 4 14 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1214 56.68418204479185 -0.510093 -17.6555 2 14 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1218 56.77901291366728 -0.501974 -19.1932 4 16 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1215 57.02486180451055 -0.5539 -18.1554 1 15 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1205 57.15792840403982 -0.510229 -14.4122 1 15 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1224 57.26731677532106 -0.552169 -19.1872 1 19 13 1.00 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1204 57.596910808802676 -0.661161 -22.4203 2 16 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1209 57.6274738590156 -0.557899 -20.4909 2 17 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1225 57.901164639493 -0.515154 -18.2776 4 15 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1226 58.26923742044015 -0.604293 -18.1919 2 16 10 0.77 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
1211 58.428172698194466 -0.488168 -18.3013 3 12 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1227 58.99321678982 -0.601381 -17.8371 1 18 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1212 60.11278999118722 -0.529468 -19.7383 3 13 8 0.62 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes 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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