FAIRMol

OSA_Lib_43

ID 3132

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+]3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C31H42N2O3+2 | MW: 490.68800000000016

LogP: 1.7366000000000026 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 6

InChIKey: HGRFZFDCIBEZJL-ALGMHAMVSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyrrolidine 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 Pyrrolidine Cyclohexane ×3 Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.452387-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.897295-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.742292-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.101529-
DOCK_PRIMARY_POSE_ID42767-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-14.927200-
DOCK_SCORE_INTER-16.285900-
DOCK_SCORE_INTER_KCAL-3.889822-
DOCK_SCORE_INTER_NORM-0.452387-
DOCK_SCORE_INTRA1.358760-
DOCK_SCORE_INTRA_KCAL0.324534-
DOCK_SCORE_INTRA_NORM0.037743-
DOCK_SCORE_KCAL-3.565302-
DOCK_SCORE_NORM-0.414643-
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_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC31H42N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP1.736600-
DOCK_SOURCE_MW490.688000-
DOCK_SOURCE_NAMEOSA_Lib_43-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA25.262768-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
EXACT_MASS490.31844604418Da
FORMULAC31H42N2O3+2-
HBA3-
HBD3-
LOGP1.7366000000000026-
MOL_WEIGHT490.68800000000016g/mol
QED_SCORE0.541028582079157-
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
T18 T18 dockmulti_91311c650f2e_T18 24
native pose available
 4.897295281857353 -14.9272 9 0.69 - Best pose
T18 — T18 24 poses · report dockmulti_91311c650f2e_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
680 4.897295281857353 -0.452387 -14.9272 3 13 9 0.69 - - - - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 25.3 Open pose
693 4.91160238762812 -0.375148 -5.9304 1 9 7 0.54 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 33.4 Open pose
690 5.419399379069851 -0.393717 -15.1698 1 7 7 0.54 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 20.9 Open pose
691 6.437174435419852 -0.633522 -12.6493 2 15 11 0.85 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 36.9 Open pose
673 6.536540346938865 -0.485144 -17.6666 3 14 7 0.54 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 36.8 Open pose
682 6.863532577605265 -0.384072 -12.4087 2 14 8 0.62 - - - - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 45.2 Open pose
685 55.14635776872797 -0.355314 -10.7534 4 9 9 0.69 - - - - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
692 55.20082311681394 -0.491613 -17.7749 4 11 8 0.62 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
675 55.301472318936895 -0.46447 -13.2243 4 14 8 0.62 - - - - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
687 55.45495189862595 -0.386717 -13.2884 3 10 8 0.62 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
681 56.119358433177915 -0.392236 -12.1033 2 10 8 0.62 - - - - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
679 55.90833088332089 -0.580414 -17.457 4 15 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
677 56.48515594864493 -0.578555 -20.2026 4 15 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
694 56.662631029760234 -0.474195 -15.859 3 14 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
686 56.7808563086065 -0.45407 -14.9098 3 10 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
689 57.05157494327347 -0.439028 -15.8237 4 17 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
672 57.06188257128491 -0.397564 -15.2742 2 9 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
678 57.12607549654851 -0.504181 -9.37099 3 13 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
695 57.3511942562312 -0.455998 -15.6654 3 14 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
674 57.355588128669865 -0.402768 -10.6992 3 14 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
676 58.17929476110312 -0.550127 -17.2271 3 13 7 0.54 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
684 58.255220723536084 -0.482011 -13.9821 4 12 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
683 58.28320809595489 -0.571507 -21.0987 5 14 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
688 59.94277325564069 -0.363047 -11.7686 5 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 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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