FAIRMol

OSA_Lib_217

ID 215

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: C[NH+]1CCN(CCCC(=O)O[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C34H49N3O2+2 | MW: 531.7850000000001

LogP: 2.697600000000004 | TPSA: 38.42

HBA/HBD: 3/2 | RotB: 8

InChIKey: FFFZTEDRBPFNSJ-AJGKOHEOSA-P

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ester Tertiary amine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.523436-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.765887-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.737509-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.027774-
DOCK_PRIMARY_POSE_ID1370-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(CCCN1CC[NH2+]CC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.008100-
DOCK_SCORE_INTER-20.414000-
DOCK_SCORE_INTER_KCAL-4.875802-
DOCK_SCORE_INTER_NORM-0.523436-
DOCK_SCORE_INTRA-0.594070-
DOCK_SCORE_INTRA_KCAL-0.141891-
DOCK_SCORE_INTRA_NORM-0.015233-
DOCK_SCORE_KCAL-5.017701-
DOCK_SCORE_NORM-0.538669-
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_FORMULAC34H49N3O2+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP2.697600-
DOCK_SOURCE_MW531.785000-
DOCK_SOURCE_NAMEOSA_Lib_217-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA38.420000-
DOCK_STRAIN_DELTA24.301869-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS531.38138064818Da
FORMULAC34H49N3O2+2-
HBA3-
HBD2-
LOGP2.697600000000004-
MOL_WEIGHT531.7850000000001g/mol
QED_SCORE0.5148547147881507-
ROTATABLE_BONDS8-
TPSA38.42A^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 24
native pose available
 4.765886551530062 -21.0081 14 0.67 - Best pose
T02 — T02 24 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
1370 4.765886551530062 -0.523436 -21.0081 1 18 14 0.67 0.20 0.20 0.20 - no geometry warning; 19 clashes; 2 protein contact clashes; high strain Δ 24.3 Open pose
1372 6.226081309524727 -0.511944 -16.9787 2 16 14 0.67 0.40 0.40 0.40 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 26.4 Open pose
1368 6.296058751636679 -0.563822 -21.9406 2 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 34.6 Open pose
1387 6.411560684491054 -0.594414 -17.048 1 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 31.4 Open pose
1381 7.281303791003399 -0.526363 -19.183 1 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 34.3 Open pose
1374 7.670953863438141 -0.550142 -21.8477 2 17 13 0.62 0.00 0.20 0.20 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 43.7 Open pose
1383 7.828975978072764 -0.667518 -24.814 2 20 18 0.86 0.20 0.20 0.20 - no geometry warning; 21 clashes; 11 protein contact clashes; high strain Δ 25.6 Open pose
1369 55.70211697433274 -0.633954 -19.042 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
1367 56.07003755532901 -0.652032 -19.3531 2 21 17 0.81 0.40 0.40 0.40 - no geometry warning; 23 clashes; 7 protein contact clashes Open pose
1386 57.147101198475546 -0.596728 -21.5384 1 22 17 0.81 0.00 0.00 0.00 - no geometry warning; 19 clashes; 13 protein contact clashes Open pose
1377 7.650194825749702 -0.492809 -11.6811 2 17 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 29.7 Open pose
1378 8.295824225943422 -0.525694 -19.5619 1 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 47.4 Open pose
1371 56.65991246357008 -0.612225 -17.803 1 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1382 56.705837763892866 -0.523874 -19.4947 1 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1380 57.38860044386823 -0.555725 -17.9063 1 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1379 57.655204218643846 -0.571147 -18.8887 2 18 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1385 58.15012453245614 -0.550204 -15.4592 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1384 58.20942952447487 -0.569138 -14.816 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1388 58.33866835856201 -0.61426 -10.6892 2 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1376 58.72774940100178 -0.503891 -18.7494 4 19 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1373 59.1945088833253 -0.47665 -13.947 2 14 11 0.52 0.00 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1375 59.293347221295754 -0.626063 -22.0344 2 20 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1366 59.78194489856707 -0.56399 -20.4851 2 18 14 0.67 0.40 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
1365 62.56576200174947 -0.53982 -15.1926 2 19 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 21 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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