FAIRMol

OSA_Lib_81

ID 709

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+]3CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2

Formula: C33H45N2O3+ | MW: 517.7340000000002

LogP: 3.933900000000003 | TPSA: 54.209999999999994

HBA/HBD: 4/2 | RotB: 7

InChIKey: CPGMTBMOKHIYAT-LNAXGRFASA-O

Recognized patterns

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

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.624761-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK6.822704-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.731998-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.655989-
DOCK_PRIMARY_POSE_ID4345-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(CCN1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-17.727900-
DOCK_SCORE_INTER-23.740900-
DOCK_SCORE_INTER_KCAL-5.670419-
DOCK_SCORE_INTER_NORM-0.624761-
DOCK_SCORE_INTRA6.013020-
DOCK_SCORE_INTRA_KCAL1.436186-
DOCK_SCORE_INTRA_NORM0.158237-
DOCK_SCORE_KCAL-4.234238-
DOCK_SCORE_NORM-0.466524-
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_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC33H45N2O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.933900-
DOCK_SOURCE_MW517.734000-
DOCK_SOURCE_NAMEOSA_Lib_81-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA54.210000-
DOCK_STRAIN_DELTA48.111922-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS517.34246972009Da
FORMULAC33H45N2O3+-
HBA4-
HBD2-
LOGP3.933900000000003-
MOL_WEIGHT517.7340000000002g/mol
QED_SCORE0.5467474479981194-
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
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 6.822704372144355 -17.7279 12 0.60 - Best pose
T03 — T03 24 poses · report dockmulti_91311c650f2e_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
1027 6.822704372144355 -0.624761 -17.7279 1 17 12 0.60 0.14 0.20 0.20 - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 48.1 Open pose
1010 6.951751574540021 -0.646538 -25.7143 6 17 16 0.80 0.57 0.80 0.80 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 33.8 Open pose
1026 7.094287334300263 -0.639275 -23.7617 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 19 clashes; 9 protein contact clashes; high strain Δ 28.2 Open pose
1007 8.05176775701517 -0.647097 -23.4754 2 21 17 0.85 0.14 0.20 0.20 - no geometry warning; 19 clashes; 11 protein contact clashes; high strain Δ 37.1 Open pose
1015 8.398258772771907 -0.521279 -14.9385 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 18 clashes; 12 protein contact clashes; high strain Δ 38.7 Open pose
1005 57.657619813151406 -0.630418 -20.2269 2 16 11 0.55 0.00 0.00 0.00 - no geometry warning; 19 clashes; 15 protein contact clashes Open pose
1022 7.299943420607154 -0.653108 -26.2625 1 13 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 23.2 Open pose
1009 55.805742056293134 -0.630072 -16.803 1 21 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1014 56.2875781932553 -0.651308 -23.8815 1 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1013 56.78374927155866 -0.598157 -16.2061 2 18 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1028 56.90150959242682 -0.684463 -22.8726 1 22 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1019 57.02520469114295 -0.686472 -24.0861 1 21 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1012 57.15269072922803 -0.621102 -23.7081 2 16 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1011 57.30563772090751 -0.605626 -21.6388 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1025 57.758925345189866 -0.670238 -17.3409 4 18 16 0.80 0.14 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
1023 57.868460667105666 -0.651571 -23.6812 1 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1020 58.34787606194498 -0.612191 -20.4774 0 22 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1017 58.86457689985148 -0.614434 -20.1777 0 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1008 59.888711794691346 -0.728931 -26.4351 4 20 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1006 60.00789818717066 -0.629589 -22.342 1 14 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1021 60.196004145692974 -0.63783 -27.1067 1 15 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1016 61.003200045112486 -0.670707 -22.0919 0 15 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1024 61.47334636016435 -0.774733 -28.3258 3 19 16 0.80 0.43 0.60 0.60 - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose
1018 63.28505917139624 -0.653678 -19.3117 1 20 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 24 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.