FAIRMol

OSA_Lib_266

ID 3352

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

SMILES: O=C(CN1CCCC1)N1C[C@H]2[C@@H](c3ccccc3)C[C@]([NH+]3CCCC3)(C[C@@H]2c2ccccc2)C1

Formula: C30H40N3O+ | MW: 458.67000000000036

LogP: 3.3195000000000014 | TPSA: 27.990000000000002

HBA/HBD: 2/1 | RotB: 5

InChIKey: AEOPZFGNITYFTI-NODMTMHWSA-O

Recognized patterns

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

Bio motif

Peptide backbone Proline-like ring N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2 Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 Lactam

Ring system

Benzene ×2 Pyrrolidine Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.545436-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.162880-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615097-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.337463-
DOCK_PRIMARY_POSE_ID48232-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(CN1CCCC1)N1CC2C(c3ccccc3)CC([NH+]3CCCC3)(CC2c2ccccc2)C1-
DOCK_SCORE-17.985200-
DOCK_SCORE_INTER-18.544800-
DOCK_SCORE_INTER_KCAL-4.429351-
DOCK_SCORE_INTER_NORM-0.545436-
DOCK_SCORE_INTRA0.559649-
DOCK_SCORE_INTRA_KCAL0.133670-
DOCK_SCORE_INTRA_NORM0.016460-
DOCK_SCORE_KCAL-4.295693-
DOCK_SCORE_NORM-0.528975-
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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC30H40N3O+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP3.319500-
DOCK_SOURCE_MW458.670000-
DOCK_SOURCE_NAMEOSA_Lib_266-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA27.990000-
DOCK_STRAIN_DELTA25.756950-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS458.31658932009Da
FORMULAC30H40N3O+-
HBA2-
HBD1-
LOGP3.3195000000000014-
MOL_WEIGHT458.67000000000036g/mol
QED_SCORE0.7445835131431373-
ROTATABLE_BONDS5-
TPSA27.990000000000002A^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
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 4.162880416202054 -17.9852 8 1.00 - Best pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_T20
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
1267 4.162880416202054 -0.545436 -17.9852 2 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 25.8 Open pose
1263 4.547956556103287 -0.398704 -14.4226 1 9 5 0.62 0.50 1.00 1.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 33.7 Open pose
1262 4.600277159136458 -0.459057 -14.4223 2 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 31.3 Open pose
1266 5.610561091331434 -0.458253 -15.9398 3 7 7 0.88 0.00 0.00 0.00 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 26.0 Open pose
1264 5.607312815428792 -0.509048 -16.9812 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 20.3 Open pose
1265 6.803091932598887 -0.459577 -15.3239 3 7 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.3 Open pose
1261 56.37485936187005 -0.541323 -16.9301 3 13 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1268 56.71117591742967 -0.403953 -13.1641 2 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes 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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