FAIRMol

OSA_Lib_266

ID 2645

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
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-NUISNXNRSA-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
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.525897-
DOCK_BASE_INTER_RANK-0.555204-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.591039-
DOCK_FINAL_RANK3.887498-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613704-
DOCK_MAX_CLASH_OVERLAP0.613680-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.948751-
DOCK_PRE_RANK3.119069-
DOCK_PRIMARY_POSE_ID33191-
DOCK_PRIMARY_POSE_ID37046-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(CN1CCCC1)N1CC2C(c3ccccc3)CC([NH+]3CCCC3)(CC2c2ccccc2)C1-
DOCK_SCAFFOLDO=C(CN1CCCC1)N1CC2C(c3ccccc3)CC([NH+]3CCCC3)(CC2c2ccccc2)C1-
DOCK_SCORE-18.273100-
DOCK_SCORE-20.222100-
DOCK_SCORE_INTER-17.880500-
DOCK_SCORE_INTER-18.876900-
DOCK_SCORE_INTER_KCAL-4.270686-
DOCK_SCORE_INTER_KCAL-4.508672-
DOCK_SCORE_INTER_NORM-0.525897-
DOCK_SCORE_INTER_NORM-0.555204-
DOCK_SCORE_INTRA-0.392634-
DOCK_SCORE_INTRA-1.345180-
DOCK_SCORE_INTRA_KCAL-0.093779-
DOCK_SCORE_INTRA_KCAL-0.321291-
DOCK_SCORE_INTRA_NORM-0.011548-
DOCK_SCORE_INTRA_NORM-0.039564-
DOCK_SCORE_KCAL-4.364457-
DOCK_SCORE_KCAL-4.829968-
DOCK_SCORE_NORM-0.537445-
DOCK_SCORE_NORM-0.594768-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H40N3O+-
DOCK_SOURCE_FORMULAC30H40N3O+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP3.319500-
DOCK_SOURCE_LOGP3.319500-
DOCK_SOURCE_MW458.670000-
DOCK_SOURCE_MW458.670000-
DOCK_SOURCE_NAMEOSA_Lib_266-
DOCK_SOURCE_NAMEOSA_Lib_266-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA27.990000-
DOCK_SOURCE_TPSA27.990000-
DOCK_STRAIN_DELTA22.704796-
DOCK_STRAIN_DELTA24.807148-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT16-
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
T16 T16 dockmulti_91311c650f2e_T16 12
native pose available
 3.8874982823355935 -20.2221 6 0.50 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 4.591038791666188 -18.2731 11 0.85 - Best pose
T16 — T16 12 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
2405 3.8874982823355935 -0.555204 -20.2221 2 12 6 0.50 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 24.8 Open pose
2406 4.496606484672871 -0.638539 -19.427 2 15 7 0.58 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 23.5 Open pose
2403 5.3645573915429585 -0.627629 -18.9788 2 15 7 0.58 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 21.4 Open pose
2409 5.527461544788629 -0.598819 -19.8467 2 14 8 0.67 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 22.3 Open pose
2402 6.435974410500164 -0.639721 -21.2802 1 16 10 0.83 - - - - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 27.9 Open pose
2408 6.1692620090757755 -0.58399 -19.4587 1 14 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 22.8 Open pose
2400 6.634661004761839 -0.52408 -17.1369 2 14 10 0.83 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 20.5 Open pose
2407 8.804893548410938 -0.659308 -21.1701 2 14 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.7 Open pose
2410 8.852425585447715 -0.695671 -21.9645 2 16 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.6 Open pose
2401 58.170996681763086 -0.57377 -18.294 1 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
2404 58.245032859493975 -0.602303 -19.7704 1 14 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2411 60.84602736631906 -0.496947 -17.6896 1 14 6 0.50 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
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
2349 4.591038791666188 -0.525897 -18.2731 0 18 11 0.85 - - - - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 22.7 Open pose
2350 5.459603495296341 -0.68529 -21.044 1 16 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 22.3 Open pose
2353 5.5419880181987065 -0.631105 -20.8871 0 15 9 0.69 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 28.8 Open pose
2354 5.647019959006051 -0.691001 -21.7011 0 16 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 23.6 Open pose
2352 6.363986652191 -0.605454 -21.1296 3 10 7 0.54 - - - - no geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 20.7 Open pose
2351 7.548907194970223 -0.737032 -21.8592 3 13 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 35.6 Open pose
2348 56.140625661515465 -0.587768 -20.5365 1 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2355 57.0090376748959 -0.676435 -20.4554 1 16 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash 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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