FAIRMol

OSA_Lib_22

ID 1604

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: C[NH+](C)[C@]12CCN[C@H]([C@@H](c3ccc(Cl)c(Cl)c3)C1)[C@H](c1ccc(Cl)c(Cl)c1)C2

Formula: C22H25Cl4N2+ | MW: 459.26800000000014

LogP: 5.206600000000005 | TPSA: 16.47

HBA/HBD: 1/2 | RotB: 3

InChIKey: XQXDLYHIFUDHML-AAZYFXCMSA-O

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Chlorine ×4

Ring system

Benzene ×2 Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.977901-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK3.725813-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620812-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.332701-
DOCK_PRIMARY_POSE_ID13459-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDc1ccc(C2CC3CCNC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-26.153400-
DOCK_SCORE_INTER-27.381200-
DOCK_SCORE_INTER_KCAL-6.539890-
DOCK_SCORE_INTER_NORM-0.977901-
DOCK_SCORE_INTRA1.227830-
DOCK_SCORE_INTRA_KCAL0.293262-
DOCK_SCORE_INTRA_NORM0.043851-
DOCK_SCORE_KCAL-6.246635-
DOCK_SCORE_NORM-0.934050-
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_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC22H25Cl4N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP5.206600-
DOCK_SOURCE_MW459.268000-
DOCK_SOURCE_NAMEOSA_Lib_22-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA16.470000-
DOCK_STRAIN_DELTA18.551871-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
EXACT_MASS457.07663594009Da
FORMULAC22H25Cl4N2+-
HBA1-
HBD2-
LOGP5.206600000000005-
MOL_WEIGHT459.26800000000014g/mol
QED_SCORE0.6449866877309763-
ROTATABLE_BONDS3-
TPSA16.47A^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
T08 T08 dockmulti_91311c650f2e_T08 12
native pose available
 3.725813207317466 -26.1534 14 0.74 - Best pose
T08 — T08 12 poses · report dockmulti_91311c650f2e_T08
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
606 3.725813207317466 -0.977901 -26.1534 0 15 14 0.74 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 18.6 Open pose
603 3.9483781323010656 -0.893171 -25.6135 1 13 8 0.42 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 13.5 Open pose
599 3.9516405350737944 -0.904033 -25.5999 1 13 8 0.42 0.00 0.00 0.00 - no geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 13.5 Open pose
600 4.322525882397849 -1.20252 -32.2834 1 17 14 0.74 0.00 0.00 0.00 - no geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 15.8 Open pose
604 4.922751598037769 -1.17659 -30.8942 0 17 14 0.74 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 15.3 Open pose
602 5.1276851852785565 -1.01646 -26.3285 1 17 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 18.6 Open pose
608 5.292865274582234 -1.13748 -31.4107 1 16 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 14.0 Open pose
607 5.839444285173185 -0.905451 -26.0646 1 14 9 0.47 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 13.8 Open pose
598 6.229685659789961 -1.00766 -25.486 1 16 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 20.0 Open pose
601 55.094402391707945 -0.966661 -27.0948 0 18 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
605 61.94066667947243 -1.06409 -24.8158 1 18 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
597 62.6773135345343 -1.10279 -30.1005 1 19 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 10 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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