FAIRMol

OSA_Lib_182

ID 563

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+]([C@]23C[C@H](c4ccccc4)[C@H]([C@H](NCCC[NH+]4CCCC4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2 | MW: 488.7640000000002

LogP: 1.9638000000000047 | TPSA: 24.15

HBA/HBD: 2/3 | RotB: 8

InChIKey: NNVXQGDDNWNOSQ-OXFURMMHSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.606102-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.430638-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
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:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.739284-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.412677-
DOCK_PRIMARY_POSE_ID4563-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCNCC4)CC(NCCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.840500-
DOCK_SCORE_INTER-21.819700-
DOCK_SCORE_INTER_KCAL-5.211548-
DOCK_SCORE_INTER_NORM-0.606102-
DOCK_SCORE_INTRA0.979179-
DOCK_SCORE_INTRA_KCAL0.233873-
DOCK_SCORE_INTRA_NORM0.027199-
DOCK_SCORE_KCAL-4.977670-
DOCK_SCORE_NORM-0.578903-
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_FORMULAC32H48N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP1.963800-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_NAMEOSA_Lib_182-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_STRAIN_DELTA28.966023-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS488.38680037617996Da
FORMULAC32H48N4+2-
HBA2-
HBD3-
LOGP1.9638000000000047-
MOL_WEIGHT488.7640000000002g/mol
QED_SCORE0.4952060235874858-
ROTATABLE_BONDS8-
TPSA24.15A^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
 4.4306380730178185 -20.8405 17 0.85 - 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
1245 4.4306380730178185 -0.606102 -20.8405 0 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 17 clashes; 1 protein contact clash; high strain Δ 29.0 Open pose
1246 5.3872920867225975 -0.62423 -17.9378 1 20 20 1.00 0.14 0.20 0.20 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 26.0 Open pose
1229 5.404401572207389 -0.607958 -19.3261 1 19 18 0.90 0.14 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 36.1 Open pose
1242 5.98611853887622 -0.696002 -21.0367 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 48.3 Open pose
1232 6.004731805075224 -0.646315 -21.3251 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 50.9 Open pose
1237 6.251298696225477 -0.61299 -17.7252 0 18 18 0.90 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 43.4 Open pose
1234 6.714870461435001 -0.662239 -17.8936 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 20 clashes; 3 protein contact clashes; high strain Δ 50.4 Open pose
1235 7.3075751974473615 -0.608466 -15.2661 1 16 13 0.65 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 42.0 Open pose
1230 7.34913807404363 -0.58841 -20.2461 0 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 56.9 Open pose
1228 54.82918465162599 -0.725702 -24.3179 1 18 17 0.85 0.00 0.00 0.00 - no geometry warning; 19 clashes; 5 protein contact clashes Open pose
1226 54.95485638987272 -0.688856 -15.8515 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
1227 55.265762013166466 -0.661696 -20.4429 0 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
1243 55.36173360024159 -0.576599 -17.4817 1 14 13 0.65 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
1236 55.97995732720602 -0.601365 -18.4471 2 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1248 56.16249071225274 -0.588969 -20.493 2 16 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 11 protein contact clashes Open pose
1247 55.3930187655408 -0.657954 -21.6563 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1231 55.547837032106905 -0.631401 -20.879 1 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1240 56.15690734697094 -0.699923 -21.6386 1 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1233 56.54627405906763 -0.599813 -16.8071 1 17 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1244 56.55860113683269 -0.619297 -13.6313 1 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1241 57.015873841227716 -0.648293 -16.6316 2 17 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1225 57.837613817495765 -0.604481 -17.6905 1 18 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1239 58.12679329729943 -0.656246 -21.7259 1 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1238 61.699418316931606 -0.653003 -16.473 2 21 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 4 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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