FAIRMol

OSA_Lib_5

ID 2852

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

SMILES: CN(C)[C@@]12CC[N@H+](CCc3ccccc3)[C@@H]([C@@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2

Formula: C30H35Cl2N2+ | MW: 494.5300000000001

LogP: 5.854900000000006 | TPSA: 7.680000000000001

HBA/HBD: 1/1 | RotB: 6

InChIKey: FQCWPRLQQZITFX-LQXRTPQFSA-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 donor Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Tertiary amine Chlorine ×2

Ring system

Benzene ×3 Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.564648-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.672098-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620107-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.212798-
DOCK_PRIMARY_POSE_ID35215-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDc1ccc(CC[NH+]2CCC3CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-16.291300-
DOCK_SCORE_INTER-19.198000-
DOCK_SCORE_INTER_KCAL-4.585366-
DOCK_SCORE_INTER_NORM-0.564648-
DOCK_SCORE_INTRA2.903970-
DOCK_SCORE_INTRA_KCAL0.693602-
DOCK_SCORE_INTRA_NORM0.085411-
DOCK_SCORE_KCAL-3.891112-
DOCK_SCORE_NORM-0.479155-
DOCK_SCORE_RESTR0.002783-
DOCK_SCORE_RESTR_NORM0.000082-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H35Cl2N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP5.854900-
DOCK_SOURCE_MW494.530000-
DOCK_SOURCE_NAMEOSA_Lib_5-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA7.680000-
DOCK_STRAIN_DELTA19.654990-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS493.21718090009Da
FORMULAC30H35Cl2N2+-
HBA1-
HBD1-
LOGP5.854900000000006-
MOL_WEIGHT494.5300000000001g/mol
QED_SCORE0.4515490174172755-
ROTATABLE_BONDS6-
TPSA7.680000000000001A^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
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 3.672097669716472 -16.2913 8 0.67 - Best pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
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
574 3.672097669716472 -0.564648 -16.2913 1 15 8 0.67 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 19.7 Open pose
561 3.9464911647453444 -0.56723 -17.5136 1 13 7 0.58 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 18.2 Open pose
570 4.11165638444142 -0.589268 -18.8348 0 15 10 0.83 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 16.7 Open pose
569 4.455546215619259 -0.498654 -14.716 1 14 9 0.75 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 17.9 Open pose
563 5.351057518094814 -0.543645 -18.074 1 13 8 0.67 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 17.4 Open pose
567 5.699300216995574 -0.545773 -16.9124 0 16 8 0.67 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 20.6 Open pose
573 54.306572653697444 -0.640149 -18.6403 0 17 8 0.67 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
572 54.742424680175006 -0.563388 -17.6827 1 16 9 0.75 - - - - no geometry warning; 17 clashes; 6 protein contact clashes Open pose
571 55.14499949756386 -0.592995 -19.4226 2 13 8 0.67 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
566 55.263195245868204 -0.563002 -18.2304 1 15 8 0.67 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
565 55.999522422305844 -0.660557 -19.4552 1 13 8 0.67 - - - - no geometry warning; 14 clashes; 13 protein contact clashes Open pose
564 57.648098957644734 -0.636542 -19.0018 2 13 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
568 57.88564620954092 -0.643475 -20.0718 1 13 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
575 58.01316486852326 -0.551745 -18.518 1 14 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
576 58.41036118434964 -0.633856 -19.1856 1 12 7 0.58 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
562 60.04389980099644 -0.728991 -22.142 1 18 9 0.75 - - - - yes excluded; geometry warning; 14 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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