FAIRMol

OSA_Lib_78

ID 631

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+]3CCCCC3)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: 6

InChIKey: LOAWJKXPGJYKQN-LDMIAHBQSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Ether 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 ×2 Cyclohexane ×3 Pipecolinyl ring ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.603714-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.261316-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.734715-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.597782-
DOCK_PRIMARY_POSE_ID4307-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-16.103800-
DOCK_SCORE_INTER-22.337400-
DOCK_SCORE_INTER_KCAL-5.335199-
DOCK_SCORE_INTER_NORM-0.603714-
DOCK_SCORE_INTRA6.233600-
DOCK_SCORE_INTRA_KCAL1.488870-
DOCK_SCORE_INTRA_NORM0.168476-
DOCK_SCORE_KCAL-3.846328-
DOCK_SCORE_NORM-0.435238-
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_FORMULAC32H44N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.126700-
DOCK_SOURCE_MW504.715000-
DOCK_SOURCE_NAMEOSA_Lib_78-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA39.725564-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS504.33409610818Da
FORMULAC32H44N2O3+2-
HBA3-
HBD3-
LOGP2.1267000000000023-
MOL_WEIGHT504.7150000000002g/mol
QED_SCORE0.5286529993281288-
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
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 5.261315824560532 -16.1038 17 0.85 - 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
989 5.261315824560532 -0.603714 -16.1038 1 17 17 0.85 0.14 0.20 0.20 - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 39.7 Open pose
986 5.770786952505254 -0.684306 -25.006 2 17 13 0.65 0.29 0.20 0.20 - no geometry warning; 19 clashes; 5 protein contact clashes; high strain Δ 26.7 Open pose
982 6.831590296114315 -0.631332 -18.448 4 18 16 0.80 0.43 0.60 0.60 - no geometry warning; 19 clashes; 5 protein contact clashes; high strain Δ 42.8 Open pose
999 8.21488777819133 -0.691017 -24.8564 2 20 14 0.70 0.14 0.20 0.20 - no geometry warning; 21 clashes; 13 protein contact clashes; high strain Δ 25.2 Open pose
991 56.21558111624506 -0.581631 -21.5097 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 18 clashes; 10 protein contact clashes Open pose
983 56.846023674689064 -0.638341 -15.8179 5 19 15 0.75 0.14 0.20 0.20 - no geometry warning; 22 clashes; 10 protein contact clashes Open pose
985 56.90596655947617 -0.616499 -22.3388 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 13 protein contact clashes Open pose
992 57.12859200363561 -0.667155 -17.3578 2 17 14 0.70 0.29 0.20 0.20 - no geometry warning; 20 clashes; 12 protein contact clashes Open pose
984 57.270324363866195 -0.650453 -21.9053 1 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 20 clashes; 13 protein contact clashes Open pose
1003 6.600791438983622 -0.600972 -24.8567 1 18 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 28.6 Open pose
998 6.9864891900382 -0.591297 -19.3211 4 20 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 28.9 Open pose
1004 56.51092702391629 -0.655942 -12.1454 2 14 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
997 57.303856470185664 -0.62455 -14.3072 4 18 17 0.85 0.43 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
993 57.37627785960962 -0.636806 -17.6957 0 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
987 57.53904655944858 -0.633541 -17.3119 1 13 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
990 57.69257254357571 -0.680225 -21.6112 3 20 16 0.80 0.43 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
996 57.96121863548281 -0.642077 -23.7322 2 14 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
994 58.22001385851653 -0.678188 -12.7809 1 21 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
981 59.37981478411859 -0.677603 -16.5586 2 19 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1001 59.40316350507955 -0.636404 -18.9482 1 20 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
988 59.95131573285785 -0.613441 -16.5014 1 21 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
1000 60.513634966021684 -0.684577 -24.4245 2 18 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
995 62.1130761271655 -0.642347 -15.1306 1 20 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 22 clashes; 3 protein clashes Open pose
1002 62.79162620982332 -0.748739 -22.3876 1 20 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

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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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