FAIRMol

OSA_Lib_302

ID 528

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

SMILES: C[N@H+](Cc1ccncc1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C27H32N3+ | MW: 398.5740000000001

LogP: 3.4159000000000015 | TPSA: 29.36

HBA/HBD: 2/2 | RotB: 5

InChIKey: DBXCMIQPPCRCFT-FWEHEUNISA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Pyridine Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.823538-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK3.818299-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.651960-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.569472-
DOCK_PRIMARY_POSE_ID5169-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4ccncc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-24.954900-
DOCK_SCORE_INTER-24.706100-
DOCK_SCORE_INTER_KCAL-5.900953-
DOCK_SCORE_INTER_NORM-0.823538-
DOCK_SCORE_INTRA-0.248777-
DOCK_SCORE_INTRA_KCAL-0.059419-
DOCK_SCORE_INTRA_NORM-0.008293-
DOCK_SCORE_KCAL-5.960378-
DOCK_SCORE_NORM-0.831831-
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_FORMULAC27H32N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_NAMEOSA_Lib_302-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA29.360000-
DOCK_STRAIN_DELTA16.147115-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS398.25907444408995Da
FORMULAC27H32N3+-
HBA2-
HBD2-
LOGP3.4159000000000015-
MOL_WEIGHT398.5740000000001g/mol
QED_SCORE0.6896919132561389-
ROTATABLE_BONDS5-
TPSA29.36A^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
 3.8182993255404902 -24.9549 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
1851 3.8182993255404902 -0.823538 -24.9549 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.1 Open pose
1838 3.851783775744816 -0.784304 -23.3296 2 14 10 0.50 0.29 0.20 0.20 - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 16.6 Open pose
1845 3.932240772894382 -0.792345 -21.9982 3 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.3 Open pose
1841 3.9693043882536476 -0.856792 -25.5232 2 17 14 0.70 0.29 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 14.4 Open pose
1840 4.015419590436674 -0.792453 -24.5044 2 15 12 0.60 0.29 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 14.9 Open pose
1848 4.453092946858444 -0.889585 -26.0517 2 15 12 0.60 0.29 0.20 0.20 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 16.9 Open pose
1837 4.5265026252781935 -0.869483 -26.2715 2 15 12 0.60 0.29 0.20 0.20 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 16.1 Open pose
1842 4.595728687915207 -0.881575 -27.2034 2 14 11 0.55 0.29 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 14.4 Open pose
1852 54.21749295702919 -0.792545 -23.0476 2 14 11 0.55 0.29 0.20 0.20 - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
1847 54.31890771050158 -0.843341 -23.7744 2 14 11 0.55 0.29 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
1846 54.33898762740591 -0.86617 -25.8926 2 17 14 0.70 0.29 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
1839 54.9489556704214 -0.906657 -27.3562 1 18 15 0.75 0.14 0.20 0.20 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1849 55.15193127209628 -0.778418 -22.323 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
1843 6.8668086425962604 -0.857185 -20.0271 2 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 19.5 Open pose
1850 56.58302472155123 -0.855723 -24.0582 1 19 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1844 56.721890434218984 -0.732713 -21.0884 1 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 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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