FAIRMol

OSA_Lib_56

ID 621

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

SMILES: CN1CC[NH+](CCC(=O)N[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H48N4O+2 | MW: 516.7740000000002

LogP: 1.8805000000000045 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 7

InChIKey: QYIQPSSWHKZILG-AFNWZAHOSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Carbonyl Clear highlight

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.673818-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.053446-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.713647-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.981411-
DOCK_PRIMARY_POSE_ID4212-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(CC[NH+]1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-26.758200-
DOCK_SCORE_INTER-25.605100-
DOCK_SCORE_INTER_KCAL-6.115676-
DOCK_SCORE_INTER_NORM-0.673818-
DOCK_SCORE_INTRA-1.153080-
DOCK_SCORE_INTRA_KCAL-0.275409-
DOCK_SCORE_INTRA_NORM-0.030344-
DOCK_SCORE_KCAL-6.391089-
DOCK_SCORE_NORM-0.704163-
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_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC33H48N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP1.880500-
DOCK_SOURCE_MW516.774000-
DOCK_SOURCE_NAMEOSA_Lib_56-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA29.867263-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS516.38171499618Da
FORMULAC33H48N4O+2-
HBA2-
HBD3-
LOGP1.8805000000000045-
MOL_WEIGHT516.7740000000002g/mol
QED_SCORE0.526210217509555-
ROTATABLE_BONDS7-
TPSA41.22A^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
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 5.053446271664161 -26.7582 14 0.70 - Best pose
T03 — T03 24 poses · report dockmulti_91311c650f2e_T03
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
894 5.053446271664161 -0.673818 -26.7582 2 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 29.9 Open pose
902 5.458281007882524 -0.650408 -23.8423 2 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 25.9 Open pose
897 5.752082320004691 -0.588823 -21.9323 0 15 10 0.50 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 37.3 Open pose
895 6.336742723931842 -0.57057 -14.2154 0 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 41.4 Open pose
887 6.872940493201637 -0.589342 -17.5361 0 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 34.6 Open pose
884 6.944322479794866 -0.676952 -25.3021 2 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 35.3 Open pose
900 7.060987758012511 -0.638718 -25.2848 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 36.1 Open pose
896 7.270605376800479 -0.631851 -21.9753 2 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 43.6 Open pose
883 7.693361695242808 -0.75976 -28.7833 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 20 clashes; 10 protein contact clashes; high strain Δ 33.6 Open pose
890 55.94896781715288 -0.554122 -18.1134 0 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
899 56.059602830386304 -0.648104 -20.6686 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 21 clashes; 8 protein contact clashes Open pose
901 56.1220568546551 -0.608532 -25.878 0 15 10 0.50 0.00 0.00 0.00 - no geometry warning; 19 clashes; 9 protein contact clashes Open pose
885 55.657136685214276 -0.596798 -28.9021 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
898 56.23878020225021 -0.538462 -16.8296 0 15 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
888 56.485184667392744 -0.666509 -23.2566 0 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
892 56.81592180928288 -0.64637 -24.6137 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
886 56.91036317493371 -0.645877 -22.2951 0 23 19 0.95 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
891 57.14515212356115 -0.58451 -20.9111 1 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
893 58.22544698978943 -0.653429 -18.6239 0 20 17 0.85 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
904 58.34910934902213 -0.668007 -20.8311 0 22 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
889 58.506138200792904 -0.633837 -23.2469 1 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
882 58.72184623540606 -0.614228 -21.8294 2 17 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
903 59.11401023335494 -0.651467 -21.8618 2 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
881 59.637410801924204 -0.660179 -26.6016 1 15 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 18 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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