FAIRMol

OSA_Lib_21

ID 2922

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

SMILES: CN1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C32H45N4O+ | MW: 501.73900000000026

LogP: 2.9075000000000033 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 7

InChIKey: ZHRHVAJQVGRZMO-KGRCYKDCSA-O

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.544852-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.804838-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.722339-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.827793-
DOCK_PRIMARY_POSE_ID35363-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(CCN1CCNCC1)NC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.382700-
DOCK_SCORE_INTER-20.159500-
DOCK_SCORE_INTER_KCAL-4.815016-
DOCK_SCORE_INTER_NORM-0.544852-
DOCK_SCORE_INTRA1.776820-
DOCK_SCORE_INTRA_KCAL0.424386-
DOCK_SCORE_INTRA_NORM0.048022-
DOCK_SCORE_KCAL-4.390634-
DOCK_SCORE_NORM-0.496830-
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_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC32H45N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.907500-
DOCK_SOURCE_MW501.739000-
DOCK_SOURCE_NAMEOSA_Lib_21-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA28.284077-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS501.35878848008997Da
FORMULAC32H45N4O+-
HBA3-
HBD2-
LOGP2.9075000000000033-
MOL_WEIGHT501.73900000000026g/mol
QED_SCORE0.6130760027224104-
ROTATABLE_BONDS7-
TPSA40.02A^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 24
native pose available
 4.804838006104619 -18.3827 10 0.83 - Best pose
T16 — T16 24 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
722 4.804838006104619 -0.544852 -18.3827 1 17 10 0.83 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 28.3 Open pose
707 5.627130291022008 -0.587216 -21.2373 3 16 9 0.75 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 35.6 Open pose
724 6.19052655934654 -0.561186 -19.1381 4 14 8 0.67 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 29.5 Open pose
725 6.369854497606875 -0.502449 -16.7176 2 17 11 0.92 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 40.1 Open pose
711 6.980123910769653 -0.538816 -16.998 2 16 7 0.58 - - - - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 26.8 Open pose
717 7.091386632448822 -0.596337 -19.7768 1 14 10 0.83 - - - - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 35.4 Open pose
720 55.25328395029416 -0.475093 -18.2698 1 14 10 0.83 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
708 6.959015594000009 -0.544054 -19.4945 2 16 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.9 Open pose
706 7.010943889694793 -0.591914 -18.9 1 14 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.3 Open pose
714 9.313968350879836 -0.535051 -21.4371 1 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 64.8 Open pose
715 56.28559876111683 -0.511157 -13.5738 3 16 7 0.58 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
712 56.28619610507227 -0.476484 -16.2722 3 13 5 0.42 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
719 56.42612454550303 -0.593589 -23.3143 3 12 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
716 57.004922522560975 -0.555326 -21.0161 2 17 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
713 57.115159230307356 -0.623353 -21.5545 3 15 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
709 57.176002235528415 -0.561923 -19.2748 3 18 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
723 57.186394750392 -0.520311 -18.8021 0 15 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
710 57.701093023500704 -0.556686 -18.0276 1 14 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
703 57.70593328414489 -0.609 -19.925 3 16 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
721 57.7129225812647 -0.663274 -23.2827 3 16 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
718 59.24253449979895 -0.481608 -15.0023 2 13 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
705 59.64792214267467 -0.627356 -21.6547 2 16 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
704 60.14249393829883 -0.478138 -16.2963 2 15 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
726 60.827996329896024 -0.487075 -14.4751 1 17 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.