FAIRMol

OSA_Lib_20

ID 1903

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: CN1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+](C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C30H43N4O+ | MW: 475.7010000000002

LogP: 2.373300000000003 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 7

InChIKey: LXESGNWTRDSHAI-KDBCEVQTSA-O

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

Benzene ×2 Cyclohexane ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.588345-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK4.707238-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:NDP3011-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.719790-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.184587-
DOCK_PRIMARY_POSE_ID15823-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL49;B:VAL87-
DOCK_SCAFFOLDO=C(CCN1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-20.952200-
DOCK_SCORE_INTER-20.592100-
DOCK_SCORE_INTER_KCAL-4.918341-
DOCK_SCORE_INTER_NORM-0.588345-
DOCK_SCORE_INTRA-0.360074-
DOCK_SCORE_INTRA_KCAL-0.086002-
DOCK_SCORE_INTRA_NORM-0.010288-
DOCK_SCORE_KCAL-5.004349-
DOCK_SCORE_NORM-0.598633-
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_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC30H43N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP2.373300-
DOCK_SOURCE_MW475.701000-
DOCK_SOURCE_NAMEOSA_Lib_20-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA37.377520-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
EXACT_MASS475.34313841608997Da
FORMULAC30H43N4O+-
HBA3-
HBD2-
LOGP2.373300000000003-
MOL_WEIGHT475.7010000000002g/mol
QED_SCORE0.646090314771474-
ROTATABLE_BONDS7-
TPSA40.02A^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
T09 T09 dockmulti_91311c650f2e_T09 16
native pose available
 4.707237849855106 -20.9522 11 0.52 - Best pose
T09 — T09 16 poses · report dockmulti_91311c650f2e_T09
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
626 4.707237849855106 -0.588345 -20.9522 1 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein contact clashes; high strain Δ 37.4 Open pose
619 4.7967491024612645 -0.496092 -17.6238 1 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 23.9 Open pose
623 4.964406703290803 -0.540309 -18.8064 1 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 33.4 Open pose
627 5.921910374988385 -0.61679 -15.3699 3 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 37.8 Open pose
620 6.270828404753161 -0.715307 -23.7666 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 28.1 Open pose
628 54.68215581086866 -0.692951 -24.9954 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
622 55.92122950985243 -0.578047 -18.1907 1 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
615 6.826882468991235 -0.627495 -20.6872 1 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 46.7 Open pose
616 55.09955405047611 -0.497517 -15.9831 2 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
625 55.66261620634053 -0.470121 -13.1583 1 15 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
624 55.763669532746036 -0.437308 -12.5406 2 13 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
617 56.17080755206847 -0.519035 -16.9158 0 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
614 56.418286993992275 -0.461245 -13.344 1 15 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
618 56.93426108940409 -0.659517 -21.7194 4 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
621 56.98903802568512 -0.443441 -14.1397 1 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
613 58.291648204454745 -0.530929 -19.826 2 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 17 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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