FAIRMol

OSA_Lib_137

ID 240

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: CN(C)[C@]12C[C@@H](c3ccccc3)[C@H](CN(C(=O)CCN3CC[NH+](C)CC3)C1)[C@H](c1ccccc1)C2

Formula: C30H43N4O+ | MW: 475.70100000000036

LogP: 2.3270000000000026 | TPSA: 31.230000000000004

HBA/HBD: 3/1 | RotB: 6

InChIKey: SKQVZKLNDASHNM-NUISNXNRSA-O

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2 β-Turn mimetic Metal chelator P-gp efflux flag ×3

Functional group

Carbonyl Amide Tertiary amine ×3 Lactam

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.786043-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.957358-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613699-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.666705-
DOCK_PRIMARY_POSE_ID1270-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(CCN1CC[NH2+]CC1)N1CC2CC(c3ccccc3)C(C1)C(c1ccccc1)C2-
DOCK_SCORE-28.430200-
DOCK_SCORE_INTER-27.511500-
DOCK_SCORE_INTER_KCAL-6.571012-
DOCK_SCORE_INTER_NORM-0.786043-
DOCK_SCORE_INTRA-0.918712-
DOCK_SCORE_INTRA_KCAL-0.219431-
DOCK_SCORE_INTRA_NORM-0.026249-
DOCK_SCORE_KCAL-6.790440-
DOCK_SCORE_NORM-0.812292-
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_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC30H43N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP2.327000-
DOCK_SOURCE_MW475.701000-
DOCK_SOURCE_NAMEOSA_Lib_137-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA31.230000-
DOCK_STRAIN_DELTA33.510875-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS475.34313841609Da
FORMULAC30H43N4O+-
HBA3-
HBD1-
LOGP2.3270000000000026-
MOL_WEIGHT475.70100000000036g/mol
QED_SCORE0.6959479977690826-
ROTATABLE_BONDS6-
TPSA31.230000000000004A^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
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 4.95735759105568 -28.4302 17 0.81 - Best pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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
1270 4.95735759105568 -0.786043 -28.4302 1 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 33.5 Open pose
1266 5.309714713695919 -0.761964 -27.6648 1 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 38.0 Open pose
1272 6.208792102206456 -0.552763 -20.4479 0 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 33.0 Open pose
1271 6.797514547395786 -0.698015 -20.5335 1 21 19 0.90 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 34.3 Open pose
1265 7.333505499649315 -0.639815 -19.7234 1 18 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.4 Open pose
1267 8.950308868349657 -0.623972 -23.2523 1 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.9 Open pose
1269 56.58409938023574 -0.687298 -21.3284 1 18 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1268 58.43377358257263 -0.575099 -12.8643 1 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 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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