FAIRMol

OSA_Lib_53

ID 203

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

SMILES: CN1CCN(CC(=O)O[C@H]2C[C@]3([NH+](C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H40N3O2+ | MW: 462.65800000000013

LogP: 2.4102000000000032 | TPSA: 37.220000000000006

HBA/HBD: 4/1 | RotB: 6

InChIKey: VANYNAYYQKUCBP-YOUGDJEHSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Ester Tertiary amine ×2 Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.636148-
DOCK_BASE_INTER_RANK-0.345671-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.670472-
DOCK_FINAL_RANK4.584801-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736049-
DOCK_MAX_CLASH_OVERLAP0.736060-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.731172-
DOCK_PRE_RANK4.032011-
DOCK_PRIMARY_POSE_ID949-
DOCK_PRIMARY_POSE_ID42815-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:LEU17;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(CN1CCNCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CN1CCNCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.306100-
DOCK_SCORE-11.646900-
DOCK_SCORE_INTER-21.629000-
DOCK_SCORE_INTER-11.752800-
DOCK_SCORE_INTER_KCAL-5.166000-
DOCK_SCORE_INTER_KCAL-2.807109-
DOCK_SCORE_INTER_NORM-0.636148-
DOCK_SCORE_INTER_NORM-0.345671-
DOCK_SCORE_INTRA3.322920-
DOCK_SCORE_INTRA0.105864-
DOCK_SCORE_INTRA_KCAL0.793666-
DOCK_SCORE_INTRA_KCAL0.025285-
DOCK_SCORE_INTRA_NORM0.097733-
DOCK_SCORE_INTRA_NORM0.003114-
DOCK_SCORE_KCAL-4.372339-
DOCK_SCORE_KCAL-2.781815-
DOCK_SCORE_NORM-0.538415-
DOCK_SCORE_NORM-0.342557-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC29H40N3O2+-
DOCK_SOURCE_FORMULAC29H40N3O2+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.410200-
DOCK_SOURCE_LOGP2.410200-
DOCK_SOURCE_MW462.658000-
DOCK_SOURCE_MW462.658000-
DOCK_SOURCE_NAMEOSA_Lib_53-
DOCK_SOURCE_NAMEOSA_Lib_53-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA37.220000-
DOCK_SOURCE_TPSA37.220000-
DOCK_STRAIN_DELTA27.654994-
DOCK_STRAIN_DELTA21.213162-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT18-
EXACT_MASS462.31150394009Da
FORMULAC29H40N3O2+-
HBA4-
HBD1-
LOGP2.4102000000000032-
MOL_WEIGHT462.65800000000013g/mol
QED_SCORE0.6693936031782964-
ROTATABLE_BONDS6-
TPSA37.220000000000006A^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
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 4.584800586313323 -11.6469 7 0.54 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 4.670471705882716 -18.3061 16 0.76 - Best pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
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
728 4.584800586313323 -0.345671 -11.6469 1 7 7 0.54 - - - - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 21.2 Open pose
729 6.622138339694839 -0.489553 -14.5714 4 13 8 0.62 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 21.6 Open pose
731 7.57544939701493 -0.596992 -15.9564 4 13 8 0.62 - - - - no geometry warning; 17 clashes; 13 protein contact clashes; high strain Δ 23.1 Open pose
732 56.41092809740544 -0.423775 -12.8181 2 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
730 56.42875261013671 -0.39468 -11.7278 2 13 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
735 56.838259548043304 -0.530962 -16.6998 2 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
734 57.10324124790155 -0.453897 -15.8233 3 14 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
733 57.74043459730261 -0.510058 -16.5683 3 14 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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
949 4.670471705882716 -0.636148 -18.3061 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 19 clashes; 1 protein contact clash; high strain Δ 27.7 Open pose
954 5.590158887522241 -0.715736 -23.3068 0 23 20 0.95 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 24.5 Open pose
953 5.789962389631202 -0.569865 -18.0169 0 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 23.7 Open pose
950 55.08713972525703 -0.598654 -16.9994 0 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
952 55.85231361797115 -0.598834 -13.197 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
951 56.367009623350874 -0.584076 -19.9952 2 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
956 58.18300630406827 -0.520238 -19.5651 1 16 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
955 59.620188345564316 -0.561359 -14.8493 0 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 21 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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⚗ AI Structural Analysis

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