FAIRMol

OSA_Lib_222

ID 183

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

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

Formula: C30H42N3O2+ | MW: 476.6850000000001

LogP: 2.8003000000000027 | TPSA: 37.220000000000006

HBA/HBD: 4/1 | RotB: 7

InChIKey: HGMILZORXNSQKF-NSNZNLCHSA-O

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ester Tertiary amine ×2 Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.597193-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.507451-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.734373-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.764891-
DOCK_PRIMARY_POSE_ID1421-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(CCN1CCNCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-16.893200-
DOCK_SCORE_INTER-20.901700-
DOCK_SCORE_INTER_KCAL-4.992287-
DOCK_SCORE_INTER_NORM-0.597193-
DOCK_SCORE_INTRA4.008560-
DOCK_SCORE_INTRA_KCAL0.957429-
DOCK_SCORE_INTRA_NORM0.114530-
DOCK_SCORE_KCAL-4.034873-
DOCK_SCORE_NORM-0.482662-
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_FORMULAC30H42N3O2+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP2.800300-
DOCK_SOURCE_MW476.685000-
DOCK_SOURCE_NAMEOSA_Lib_222-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA37.220000-
DOCK_STRAIN_DELTA24.375987-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS476.32715400409Da
FORMULAC30H42N3O2+-
HBA4-
HBD1-
LOGP2.8003000000000027-
MOL_WEIGHT476.6850000000001g/mol
QED_SCORE0.6239496839439387-
ROTATABLE_BONDS7-
TPSA37.220000000000006A^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 16
native pose available
 4.507450501626563 -16.8932 15 0.71 - Best pose
T02 — T02 16 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
1421 4.507450501626563 -0.597193 -16.8932 0 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 24.4 Open pose
1426 5.704592347039669 -0.572579 -8.02978 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 31.4 Open pose
1433 6.140176582882947 -0.636588 -20.8592 1 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 25.7 Open pose
1434 6.236590408376431 -0.515547 -10.8775 2 19 15 0.71 0.00 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 37.9 Open pose
1422 6.293581608737499 -0.528888 -18.2267 0 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 32.7 Open pose
1425 55.424855903405 -0.558437 -17.3614 1 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
1428 55.47899451594846 -0.727061 -15.9633 2 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1424 56.78165473858708 -0.532831 -16.8104 0 21 17 0.81 0.00 0.00 0.00 - no geometry warning; 19 clashes; 11 protein contact clashes Open pose
1432 8.044199703719837 -0.56172 -11.1879 2 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 32.6 Open pose
1436 56.96879084411105 -0.766017 -16.0094 2 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1431 57.34162299909664 -0.613912 -19.4608 1 16 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1430 57.42239171600288 -0.59804 -20.3206 1 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1427 57.45506349585565 -0.640829 -22.6474 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1435 57.59561729741003 -0.566975 -17.8114 2 12 9 0.43 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1429 57.91177452793163 -0.499876 -16.4034 0 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1423 58.272609059514394 -0.587379 -17.6569 0 22 20 0.95 0.00 0.00 0.00 - yes excluded; geometry warning; 21 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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