FAIRMol

OSA_Lib_84

ID 2306

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

SMILES: C[NH+](C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)CCN3CCC(O)CC3)C1)[C@H](c1ccccc1)C2

Formula: C30H41N2O3+ | MW: 477.6690000000002

LogP: 3.0096000000000025 | TPSA: 54.209999999999994

HBA/HBD: 4/2 | RotB: 7

InChIKey: BSRAWBYCTCKUOT-MMAVNDQVSA-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 Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.702774-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK5.284347-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.738219-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.758601-
DOCK_PRIMARY_POSE_ID23543-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=C(CCN1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-23.950100-
DOCK_SCORE_INTER-24.597100-
DOCK_SCORE_INTER_KCAL-5.874919-
DOCK_SCORE_INTER_NORM-0.702774-
DOCK_SCORE_INTRA0.647025-
DOCK_SCORE_INTRA_KCAL0.154539-
DOCK_SCORE_INTRA_NORM0.018486-
DOCK_SCORE_KCAL-5.720386-
DOCK_SCORE_NORM-0.684287-
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_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC30H41N2O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.009600-
DOCK_SOURCE_MW477.669000-
DOCK_SOURCE_NAMEOSA_Lib_84-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA54.210000-
DOCK_STRAIN_DELTA37.429104-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
EXACT_MASS477.31116959209Da
FORMULAC30H41N2O3+-
HBA4-
HBD2-
LOGP3.0096000000000025-
MOL_WEIGHT477.6690000000002g/mol
QED_SCORE0.602321901147297-
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
T12 T12 dockmulti_91311c650f2e_T12 24
native pose available
 5.284346969006819 -23.9501 15 0.94 - Best pose
T12 — T12 24 poses · report dockmulti_91311c650f2e_T12
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
600 5.284346969006819 -0.702774 -23.9501 6 19 15 0.94 0.17 0.20 0.40 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 37.4 Open pose
601 6.209987179615956 -0.69486 -20.1959 7 20 16 1.00 0.17 0.20 0.30 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 37.8 Open pose
583 6.276575351755524 -0.70168 -22.5981 6 19 16 1.00 0.17 0.20 0.40 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 37.3 Open pose
599 6.627425277460478 -0.6006 -10.889 6 18 15 0.94 0.17 0.20 0.30 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 51.1 Open pose
593 6.94211356346233 -0.55564 -9.27507 4 19 14 0.88 0.25 0.30 0.30 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 57.8 Open pose
591 6.971042762861216 -0.593053 -20.0456 4 12 11 0.69 0.33 0.40 0.40 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 32.8 Open pose
597 55.20449718224326 -0.526386 -4.20666 4 20 15 0.94 0.17 0.20 0.30 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
598 55.80199358475008 -0.645942 -21.8339 5 18 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
589 55.8058600715783 -0.68347 -13.5384 6 21 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
582 55.85467058866507 -0.63441 -22.4195 5 14 13 0.81 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
584 55.92305059752434 -0.712713 -23.4342 6 19 15 0.94 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
585 56.297098497884654 -0.618291 -19.9554 7 18 16 1.00 0.25 0.30 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
605 56.609643273940215 -0.608721 -13.9524 6 20 15 0.94 0.25 0.30 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
588 56.67335291667025 -0.66411 -15.3362 5 12 9 0.56 0.25 0.30 0.30 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
586 57.15652548152377 -0.615551 -15.3986 5 17 13 0.81 0.25 0.30 0.30 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
590 57.17476447591764 -0.549062 -15.4683 6 20 16 1.00 0.08 0.10 0.30 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
592 57.60501048393613 -0.62161 -21.8248 6 20 16 1.00 0.33 0.40 0.50 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
602 58.58170462995306 -0.693925 -18.6734 6 17 13 0.81 0.25 0.30 0.30 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
603 58.60131226362457 -0.657563 -22.5646 6 20 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
604 58.830327575307514 -0.706626 -20.4821 6 21 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
594 58.97620598602782 -0.710833 -19.9849 8 15 11 0.69 0.42 0.50 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
587 59.37176074608452 -0.627075 -18.9602 6 19 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
596 59.43740461873093 -0.531266 -15.7511 5 19 14 0.88 0.33 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
595 59.57507537176813 -0.545212 -14.0928 5 20 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 20 clashes; 1 protein clash 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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