FAIRMol

OSA_Lib_189

ID 576

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

SMILES: CN1CC[NH+]([C@@]23C[C@H](NC(=O)C[NH+]4CCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C31H44N4O+2 | MW: 488.7200000000002

LogP: 1.1003000000000047 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: JMEBOTPBYJXUEW-ALGMHAMVSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Secondary amine 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 Pyrrolidine Cyclohexane ×3 Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.629637-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.602018-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
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:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR541-
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:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.714738-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.353040-
DOCK_PRIMARY_POSE_ID4644-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR54;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(C[NH+]1CCCC1)NC1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-24.325700-
DOCK_SCORE_INTER-22.666900-
DOCK_SCORE_INTER_KCAL-5.413898-
DOCK_SCORE_INTER_NORM-0.629637-
DOCK_SCORE_INTRA-1.658810-
DOCK_SCORE_INTRA_KCAL-0.396200-
DOCK_SCORE_INTRA_NORM-0.046078-
DOCK_SCORE_KCAL-5.810096-
DOCK_SCORE_NORM-0.675715-
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_FORMULAC31H44N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP1.100300-
DOCK_SOURCE_MW488.720000-
DOCK_SOURCE_NAMEOSA_Lib_189-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA32.816315-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS488.35041486818Da
FORMULAC31H44N4O+2-
HBA2-
HBD3-
LOGP1.1003000000000047-
MOL_WEIGHT488.7200000000002g/mol
QED_SCORE0.5702033933117221-
ROTATABLE_BONDS6-
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 16
native pose available
 4.602018481241874 -24.3257 18 0.90 - Best pose
T03 — T03 16 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
1326 4.602018481241874 -0.629637 -24.3257 0 21 18 0.90 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 32.8 Open pose
1322 5.205125837797029 -0.735088 -26.262 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 21.7 Open pose
1323 5.540528703381871 -0.723736 -24.582 0 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 26.9 Open pose
1334 6.297800712726597 -0.683268 -26.5183 1 14 11 0.55 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 29.7 Open pose
1331 6.546825397264573 -0.728936 -24.482 0 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 29.3 Open pose
1332 7.592079784702666 -0.638139 -21.1338 1 19 18 0.90 0.00 0.00 0.00 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 34.9 Open pose
1321 54.8996813117031 -0.62467 -20.5225 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 19 clashes; 5 protein contact clashes Open pose
1327 54.90760247093767 -0.654613 -24.618 0 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
1325 55.07803929523387 -0.602244 -24.9353 1 16 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
1328 55.0971827192367 -0.654138 -24.6725 1 16 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1324 56.04509772837666 -0.529835 -19.1156 1 15 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1333 56.567713421730375 -0.574165 -23.511 0 11 9 0.45 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1329 56.6890068989602 -0.615056 -21.267 0 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1330 57.15601895077896 -0.703412 -24.8684 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1336 57.72511530461719 -0.745056 -27.5138 2 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1335 58.1900674430388 -0.628006 -22.7609 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

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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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