FAIRMol

OSA_Lib_82

ID 2052

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: O=C(CC[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: C32H44N2O3+2 | MW: 504.7150000000002

LogP: 2.1267000000000023 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 7

InChIKey: TUKYSIUSXLDYEJ-DCSIOKMVSA-P

Recognized patterns

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

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
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.641004-
DOCK_BASE_INTER_RANK-0.574075-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.548306-
DOCK_FINAL_RANK4.874107-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.744832-
DOCK_MAX_CLASH_OVERLAP0.744831-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK5.830756-
DOCK_PRE_RANK3.907986-
DOCK_PRIMARY_POSE_ID18259-
DOCK_PRIMARY_POSE_ID50568-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-22.959200-
DOCK_SCORE-19.629900-
DOCK_SCORE_INTER-23.717100-
DOCK_SCORE_INTER-21.240800-
DOCK_SCORE_INTER_KCAL-5.664734-
DOCK_SCORE_INTER_KCAL-5.073280-
DOCK_SCORE_INTER_NORM-0.641004-
DOCK_SCORE_INTER_NORM-0.574075-
DOCK_SCORE_INTRA0.757956-
DOCK_SCORE_INTRA1.610860-
DOCK_SCORE_INTRA_KCAL0.181035-
DOCK_SCORE_INTRA_KCAL0.384747-
DOCK_SCORE_INTRA_NORM0.020485-
DOCK_SCORE_INTRA_NORM0.043537-
DOCK_SCORE_KCAL-5.483713-
DOCK_SCORE_KCAL-4.688523-
DOCK_SCORE_NORM-0.620518-
DOCK_SCORE_NORM-0.530538-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC32H44N2O3+2-
DOCK_SOURCE_FORMULAC32H44N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.126700-
DOCK_SOURCE_LOGP2.126700-
DOCK_SOURCE_MW504.715000-
DOCK_SOURCE_MW504.715000-
DOCK_SOURCE_NAMEOSA_Lib_82-
DOCK_SOURCE_NAMEOSA_Lib_82-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA23.959170-
DOCK_STRAIN_DELTA28.102032-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT21-
EXACT_MASS504.33409610818Da
FORMULAC32H44N2O3+2-
HBA3-
HBD3-
LOGP2.1267000000000023-
MOL_WEIGHT504.7150000000002g/mol
QED_SCORE0.5067071916475351-
ROTATABLE_BONDS7-
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
T21 T21 dockmulti_91311c650f2e_T21 24
native pose available
 4.874107431899927 -19.6299 14 1.00 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 24
native pose available
 6.5483062322699706 -22.9592 15 0.88 - Best pose
T21 — T21 24 poses · report dockmulti_91311c650f2e_T21
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
712 4.874107431899927 -0.574075 -19.6299 5 17 14 1.00 0.33 0.44 0.50 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 28.1 Open pose
710 5.280172681755694 -0.483961 -16.7683 5 15 13 0.93 0.33 0.33 0.38 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 32.5 Open pose
719 5.417660177912098 -0.778066 -28.866 6 16 13 0.93 0.42 0.56 0.62 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 24.4 Open pose
718 5.711958765850559 -0.604201 -22.8343 6 17 13 0.93 0.33 0.44 0.50 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 26.1 Open pose
720 5.862224738567581 -0.700592 -26.4669 7 16 13 0.93 0.42 0.44 0.62 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 28.0 Open pose
711 6.40466008981193 -0.528645 -17.8018 6 17 11 0.79 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 27.5 Open pose
699 55.788668982149915 -0.677596 -22.6455 7 16 13 0.93 0.33 0.44 0.62 - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
716 55.78841642107188 -0.680586 -26.5693 5 16 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
703 55.87801843106373 -0.779999 -28.1657 6 16 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
702 55.91366485718204 -0.667066 -19.2586 5 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
704 56.17318096006898 -0.668818 -24.4664 8 16 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
721 56.18682392127547 -0.6266 -21.4503 7 16 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
705 56.226746217558386 -0.625137 -21.0496 8 16 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
701 56.33405144642721 -0.756751 -23.2423 9 17 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
709 56.33646737620463 -0.527509 -16.5326 5 15 12 0.86 0.25 0.33 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
713 56.384403244296436 -0.531188 -14.5441 8 12 11 0.79 0.33 0.33 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
706 56.38542585074346 -0.635775 -19.8749 6 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
715 56.453007399215736 -0.660212 -23.7691 5 17 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
722 56.51042306138598 -0.586163 -7.82669 8 17 14 1.00 0.50 0.56 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
714 56.6893977439708 -0.499584 -14.9142 5 16 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
707 57.12494189396283 -0.503378 -16.6899 6 16 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
700 57.908214534998706 -0.667453 -20.682 8 17 14 1.00 0.42 0.56 0.75 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
717 58.99683932128197 -0.706245 -11.4743 9 17 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
708 59.673263089070865 -0.480482 -13.4536 4 17 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T10 — T10 24 poses · report dockmulti_91311c650f2e_T10
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
453 6.5483062322699706 -0.641004 -22.9592 9 16 15 0.88 0.46 0.45 0.64 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 24.0 Open pose
464 6.86331702711896 -0.768104 -24.8223 9 17 16 0.94 0.46 0.36 0.55 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 26.5 Open pose
450 7.694918120630055 -0.729617 -22.8396 8 17 16 0.94 0.38 0.45 0.64 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.9 Open pose
469 8.009079590252673 -0.724589 -18.5882 7 16 16 0.94 0.31 0.36 0.55 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.4 Open pose
467 8.820611109121925 -0.783386 -22.4184 8 15 14 0.82 0.31 0.27 0.55 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 37.0 Open pose
460 9.434163646663347 -0.570303 -6.85535 7 17 17 1.00 0.38 0.36 0.45 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 55.1 Open pose
455 56.96440618061334 -0.709823 -22.9395 8 17 16 0.94 0.38 0.45 0.64 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
461 57.14274575624986 -0.625365 -22.9259 8 17 16 0.94 0.38 0.36 0.45 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
451 57.402602595083756 -0.827383 -21.1557 8 16 15 0.88 0.38 0.36 0.55 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
466 57.550650760443006 -0.779716 -23.747 9 17 15 0.88 0.38 0.45 0.73 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
449 57.76688553693082 -0.820552 -20.7854 8 17 16 0.94 0.38 0.36 0.55 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
462 57.91015782725067 -0.561874 -17.9618 4 16 14 0.82 0.31 0.27 0.27 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
468 57.91378778707845 -0.683663 -24.1799 8 15 15 0.88 0.38 0.45 0.64 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
459 57.976202160889216 -0.582344 -16.7255 6 16 16 0.94 0.31 0.36 0.45 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
470 58.38362740622256 -0.775678 -27.3423 9 16 15 0.88 0.38 0.36 0.64 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
471 58.43585753307517 -0.682225 -19.8783 9 16 15 0.88 0.38 0.45 0.73 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
454 58.62765772087408 -0.685639 -17.2834 6 18 17 1.00 0.31 0.27 0.36 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
458 59.13902026016436 -0.611044 -21.0806 6 18 16 0.94 0.31 0.27 0.36 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
448 59.199964242407574 -0.778257 -24.1526 8 18 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
457 59.27268538835505 -0.579946 -11.6765 7 16 15 0.88 0.31 0.27 0.36 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
452 59.32759258470486 -0.73364 -23.5833 9 17 17 1.00 0.46 0.55 0.73 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
465 59.48269439369945 -0.788148 -27.0069 8 16 15 0.88 0.38 0.36 0.55 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
456 60.40308493174554 -0.572775 -17.6021 7 14 13 0.76 0.38 0.45 0.45 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
463 60.72232404336782 -0.528866 -12.1636 5 15 14 0.82 0.38 0.36 0.36 - yes excluded; geometry warning; 17 clashes; 4 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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