FAIRMol

OSA_Lib_88

ID 2635

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

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

Formula: C31H43N4O+ | MW: 487.71200000000016

LogP: 2.517400000000003 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 6

InChIKey: SXHNMZJTEGNNGW-LPOYZYTQSA-O

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

Peptide backbone 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 Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

Benzene ×2 Pyrrolidine Cyclohexane ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.464840-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.488048-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
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:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.724117-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.410528-
DOCK_PRIMARY_POSE_ID32173-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(CN1CCNCC1)NC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-16.185600-
DOCK_SCORE_INTER-16.734200-
DOCK_SCORE_INTER_KCAL-3.996897-
DOCK_SCORE_INTER_NORM-0.464840-
DOCK_SCORE_INTRA0.548617-
DOCK_SCORE_INTRA_KCAL0.131035-
DOCK_SCORE_INTRA_NORM0.015239-
DOCK_SCORE_KCAL-3.865866-
DOCK_SCORE_NORM-0.449600-
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_FORMULAC31H43N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.517400-
DOCK_SOURCE_MW487.712000-
DOCK_SOURCE_NAMEOSA_Lib_88-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA29.958669-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS487.34313841608997Da
FORMULAC31H43N4O+-
HBA3-
HBD2-
LOGP2.517400000000003-
MOL_WEIGHT487.71200000000016g/mol
QED_SCORE0.6579890374398978-
ROTATABLE_BONDS6-
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
T15 T15 dockmulti_91311c650f2e_T15 16
native pose available
 4.488048328551873 -16.1856 11 0.85 - Best pose
T15 — T15 16 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
1331 4.488048328551873 -0.46484 -16.1856 1 17 11 0.85 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 30.0 Open pose
1319 5.706610706905018 -0.606354 -23.4547 1 15 9 0.69 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 30.0 Open pose
1321 5.922066833524281 -0.558283 -18.7563 3 14 9 0.69 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 34.8 Open pose
1325 5.927722325138066 -0.694327 -21.9377 4 16 11 0.85 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 32.6 Open pose
1326 6.6187332987992935 -0.653977 -22.9436 3 17 11 0.85 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 28.4 Open pose
1320 7.167506212636092 -0.550572 -18.9498 2 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.3 Open pose
1328 56.07816705500541 -0.551794 -21.4808 2 13 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1318 57.67511645713435 -0.69045 -22.6508 2 17 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1330 57.81846484391295 -0.592767 -17.6846 1 15 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1324 58.36816112629128 -0.613983 -21.6747 2 16 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1323 58.44375575448137 -0.471723 -14.066 0 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1329 58.50152794316802 -0.612555 -20.0353 2 16 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1327 58.58635542476377 -0.75419 -25.171 2 18 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
1316 58.89550238876197 -0.54526 -17.0243 2 17 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1317 59.30714594695892 -0.590445 -18.8837 1 16 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1322 59.65445930063483 -0.544127 -16.6297 1 16 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes 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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