FAIRMol

OSA_Lib_51

ID 666

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

SMILES: CN1CCN(CC(=O)N[C@H]2C[C@@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H45N4O+ | MW: 501.7390000000002

LogP: 2.9075000000000033 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 6

InChIKey: RDNNQBIJCSTXLF-PTPGRJQPSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Tertiary amine Clear highlight

Bio motif

Peptide backbone 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 Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

Benzene ×2 Piperidine Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.612361-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.826833-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:SER441-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.711463-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.087720-
DOCK_PRIMARY_POSE_ID4181-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER44;A:THR83;A:TRP47;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDO=C(CN1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.356200-
DOCK_SCORE_INTER-22.657300-
DOCK_SCORE_INTER_KCAL-5.411605-
DOCK_SCORE_INTER_NORM-0.612361-
DOCK_SCORE_INTRA1.301130-
DOCK_SCORE_INTRA_KCAL0.310770-
DOCK_SCORE_INTRA_NORM0.035166-
DOCK_SCORE_KCAL-5.100843-
DOCK_SCORE_NORM-0.577195-
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_FORMULAC32H45N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.907500-
DOCK_SOURCE_MW501.739000-
DOCK_SOURCE_NAMEOSA_Lib_51-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA40.985210-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS501.35878848008997Da
FORMULAC32H45N4O+-
HBA3-
HBD2-
LOGP2.9075000000000033-
MOL_WEIGHT501.7390000000002g/mol
QED_SCORE0.6396287106198187-
ROTATABLE_BONDS6-
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
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 5.826832996361648 -21.3562 15 0.75 - Best pose
T03 — T03 16 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
863 5.826832996361648 -0.612361 -21.3562 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 41.0 Open pose
853 6.8545418299215815 -0.634715 -24.4221 1 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 55.8 Open pose
858 7.026082115349668 -0.639914 -23.4179 1 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 45.7 Open pose
861 55.13020410717958 -0.681926 -28.5794 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
857 55.43296456756019 -0.612013 -23.7548 0 16 10 0.50 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
862 55.65695515321564 -0.687655 -25.4616 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
859 55.694168718488555 -0.642566 -23.8417 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 20 clashes; 8 protein contact clashes Open pose
850 55.71266576151602 -0.606735 -25.6067 3 18 16 0.80 0.29 0.20 0.20 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
851 55.973343807024506 -0.587312 -18.6632 1 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
852 56.30761623593743 -0.623054 -23.0971 2 19 15 0.75 0.14 0.20 0.20 - no geometry warning; 20 clashes; 9 protein contact clashes Open pose
864 56.32650457400241 -0.685256 -21.1933 2 15 13 0.65 0.14 0.20 0.20 - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
860 56.326735481538485 -0.646653 -23.2102 1 15 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
849 56.335324044010726 -0.625277 -19.4549 0 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
855 56.53192445380316 -0.640449 -21.9921 0 20 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
856 57.47542477194421 -0.611717 -22.2531 0 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
854 62.25269122204826 -0.659561 -22.6848 1 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 23 clashes; 3 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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