FAIRMol

OSA_Lib_68

ID 553

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

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

Formula: C24H31Cl2N3O+2 | MW: 448.4380000000001

LogP: 1.6804000000000008 | TPSA: 51.97

HBA/HBD: 1/3 | RotB: 5

InChIKey: CVIGCSYDCXORNJ-LUGTWXOSSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Chlorine ×2

Ring system

Benzene ×2 Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.755770-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.188437-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613964-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.494731-
DOCK_PRIMARY_POSE_ID4256-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER86;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.338700-
DOCK_SCORE_INTER-22.673100-
DOCK_SCORE_INTER_KCAL-5.415379-
DOCK_SCORE_INTER_NORM-0.755770-
DOCK_SCORE_INTRA-0.665635-
DOCK_SCORE_INTRA_KCAL-0.158984-
DOCK_SCORE_INTRA_NORM-0.022188-
DOCK_SCORE_KCAL-5.574355-
DOCK_SCORE_NORM-0.777958-
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_FORMULAC24H31Cl2N3O+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP1.680400-
DOCK_SOURCE_MW448.438000-
DOCK_SOURCE_NAMEOSA_Lib_68-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA51.970000-
DOCK_STRAIN_DELTA23.561764-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS447.18332081218Da
FORMULAC24H31Cl2N3O+2-
HBA1-
HBD3-
LOGP1.6804000000000008-
MOL_WEIGHT448.4380000000001g/mol
QED_SCORE0.6409033525382196-
ROTATABLE_BONDS5-
TPSA51.97A^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 8
native pose available
 4.188437178288332 -23.3387 17 0.85 - Best pose
T03 — T03 8 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
938 4.188437178288332 -0.75577 -23.3387 1 17 17 0.85 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 23.6 Open pose
943 4.213868221109044 -0.676001 -19.9205 1 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 31.1 Open pose
944 6.019325489085629 -0.785244 -23.7557 4 14 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 29.4 Open pose
937 55.080660637276296 -0.666157 -18.5057 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
939 55.31887659693581 -0.661151 -20.5645 3 16 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
941 55.705464969554235 -0.860839 -25.3965 2 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
940 55.73021179783802 -0.65892 -20.3519 3 15 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
942 56.7110696327715 -0.847675 -26.3818 1 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 13 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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