FAIRMol

OSA_Lib_223

ID 2763

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: C[NH+]1CCN(CCC(=O)N[C@H]2C[C@]3(N4CC[NH+](C)CC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H49N5O+2 | MW: 531.7890000000002

LogP: 0.642000000000007 | TPSA: 44.46

HBA/HBD: 3/3 | RotB: 7

InChIKey: ZYQJYYOVJZQCKZ-BLNBCHBNSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.528328-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK6.506483-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY661-
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:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659441-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK5.079948-
DOCK_PRIMARY_POSE_ID32722-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(CCN1CC[NH2+]CC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-22.116900-
DOCK_SCORE_INTER-20.604800-
DOCK_SCORE_INTER_KCAL-4.921374-
DOCK_SCORE_INTER_NORM-0.528328-
DOCK_SCORE_INTRA-1.512050-
DOCK_SCORE_INTRA_KCAL-0.361147-
DOCK_SCORE_INTRA_NORM-0.038770-
DOCK_SCORE_KCAL-5.282533-
DOCK_SCORE_NORM-0.567099-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC33H49N5O+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP0.642000-
DOCK_SOURCE_MW531.789000-
DOCK_SOURCE_NAMEOSA_Lib_223-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA44.460000-
DOCK_STRAIN_DELTA35.775582-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS531.39261402818Da
FORMULAC33H49N5O+2-
HBA3-
HBD3-
LOGP0.642000000000007-
MOL_WEIGHT531.7890000000002g/mol
QED_SCORE0.49167675052941534-
ROTATABLE_BONDS7-
TPSA44.46A^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
T15 T15 dockmulti_91311c650f2e_T15 24
native pose available
 6.506482990494012 -22.1169 8 0.62 - Best pose
T15 — T15 24 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
1880 6.506482990494012 -0.528328 -22.1169 1 14 8 0.62 - - - - no geometry warning; 20 clashes; 5 protein contact clashes; high strain Δ 35.8 Open pose
1876 6.807260304376318 -0.567413 -23.9748 3 16 9 0.69 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 38.5 Open pose
1873 6.838247854975599 -0.376112 -19.4694 0 16 12 0.92 - - - - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 55.4 Open pose
1883 7.193502020968303 -0.764584 -23.2661 5 18 9 0.69 - - - - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 37.2 Open pose
1890 7.353844566378402 -0.592154 -22.6957 2 16 10 0.77 - - - - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 34.9 Open pose
1870 7.42863642839239 -0.695997 -26.2702 3 17 10 0.77 - - - - no geometry warning; 20 clashes; 7 protein contact clashes; high strain Δ 42.0 Open pose
1871 8.109482315713901 -0.591133 -22.5554 1 18 12 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 56.0 Open pose
1877 55.926189869129495 -0.405425 -19.1086 1 16 11 0.85 - - - - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
1882 56.0234025204652 -0.560102 -23.7146 4 16 10 0.77 - - - - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1875 56.64133493954611 -0.478746 -18.9434 1 17 11 0.85 - - - - no geometry warning; 20 clashes; 10 protein contact clashes Open pose
1881 56.87836877175324 -0.569272 -21.5053 4 15 9 0.69 - - - - no geometry warning; 21 clashes; 11 protein contact clashes Open pose
1885 8.146550758828978 -0.49336 -18.5525 1 16 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 38.8 Open pose
1887 8.932113048063533 -0.586751 -22.0816 1 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.3 Open pose
1868 56.54069572621151 -0.463049 -19.0785 1 15 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1869 56.902603829367266 -0.490493 -19.4399 3 18 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1872 57.40189046612425 -0.499117 -20.9746 1 18 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1886 57.42518104600994 -0.485161 -14.6524 4 17 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1879 58.65686016714332 -0.624637 -20.3907 3 17 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1874 58.84206601931615 -0.407568 -16.5864 2 19 11 0.85 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1884 58.860453609641546 -0.464711 -17.1166 2 15 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1888 58.8766660394605 -0.574122 -23.4452 2 19 12 0.92 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1878 59.42577626013949 -0.460149 -16.4772 1 14 9 0.69 - - - - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
1891 59.514250055579794 -0.492597 -19.7128 2 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1889 61.21339445920747 -0.580881 -20.8308 3 15 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 3 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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