FAIRMol

OSA_Lib_82

ID 297

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(CCN1CCC(O)CC1)O[C@@H]1C[C@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2

Formula: C32H43N2O3+ | MW: 503.7070000000002

LogP: 3.5438000000000027 | TPSA: 54.209999999999994

HBA/HBD: 4/2 | RotB: 7

InChIKey: TUKYSIUSXLDYEJ-KGRCYKDCSA-O

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ester Alcohol Tertiary amine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.602602-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK5.494665-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.740973-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.609312-
DOCK_PRIMARY_POSE_ID1088-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(CCN1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.531700-
DOCK_SCORE_INTER-22.296300-
DOCK_SCORE_INTER_KCAL-5.325382-
DOCK_SCORE_INTER_NORM-0.602602-
DOCK_SCORE_INTRA0.764548-
DOCK_SCORE_INTRA_KCAL0.182609-
DOCK_SCORE_INTRA_NORM0.020664-
DOCK_SCORE_KCAL-5.142760-
DOCK_SCORE_NORM-0.581939-
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_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC32H43N2O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.543800-
DOCK_SOURCE_MW503.707000-
DOCK_SOURCE_NAMEOSA_Lib_82-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA54.210000-
DOCK_STRAIN_DELTA26.755878-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS503.32681965609Da
FORMULAC32H43N2O3+-
HBA4-
HBD2-
LOGP3.5438000000000027-
MOL_WEIGHT503.7070000000002g/mol
QED_SCORE0.5678413438857538-
ROTATABLE_BONDS7-
TPSA54.209999999999994A^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
T02 T02 dockmulti_91311c650f2e_T02 24
native pose available
 5.49466491095866 -21.5317 15 0.71 - Best pose
T02 — T02 24 poses · report dockmulti_91311c650f2e_T02
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
1088 5.49466491095866 -0.602602 -21.5317 4 18 15 0.71 0.40 0.40 0.40 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 26.8 Open pose
1089 5.910404916945135 -0.598275 -18.5514 2 19 17 0.81 0.20 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 28.4 Open pose
1087 6.381627342090313 -0.613124 -19.0255 1 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 33.3 Open pose
1079 6.399941883630168 -0.596054 -23.2991 1 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 35.7 Open pose
1074 6.468691749711437 -0.620364 -17.7277 2 17 14 0.67 0.40 0.40 0.40 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 31.3 Open pose
1073 6.642473605057647 -0.543382 -15.5042 1 19 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 25.8 Open pose
1090 55.4106348521436 -0.674344 -24.5837 1 21 17 0.81 0.00 0.00 0.00 - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
1070 55.95586081193009 -0.560027 -14.7058 4 19 15 0.71 0.20 0.20 0.20 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
1072 55.755462172695275 -0.54056 -18.6733 3 18 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1069 55.87664166758715 -0.600282 -17.9904 1 19 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1080 56.26636751020345 -0.527855 -16.0734 1 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1084 56.47178597754696 -0.698401 -12.1278 2 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1076 57.527861245199674 -0.7254 -12.8303 3 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1083 57.71618768770753 -0.722603 -14.587 3 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1071 57.73381680735157 -0.699491 -20.3995 5 17 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1085 58.005416666395085 -0.591381 -17.5832 2 18 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1091 58.025874117317585 -0.759207 -22.985 3 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1078 58.10172945062032 -0.566347 -19.9464 5 18 15 0.71 0.60 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1092 58.262648979570756 -0.760053 -19.6001 3 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1075 58.4142773127317 -0.583239 -17.2797 2 19 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1081 58.88130103939538 -0.569601 -19.2584 4 17 14 0.67 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1077 58.938185723760796 -0.609064 -20.3775 3 20 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1082 60.16059117578904 -0.566636 -14.6894 4 20 17 0.81 0.60 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1086 60.19062111512856 -0.575684 -23.0285 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 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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