FAIRMol

OSA_Lib_227

ID 172

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: CN1CCN(CCCN2CC[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H47N4+ | MW: 487.7560000000003

LogP: 3.4771000000000045 | TPSA: 14.160000000000002

HBA/HBD: 3/1 | RotB: 7

InChIKey: SCRWMWINBILFRQ-MHMZCNEJSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×3 H-bond donor Gatekeeper aromatic ×2 β-Turn mimetic ×2 P-gp efflux flag ×3

Functional group

Tertiary amine ×3

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.690890-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.436227-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
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:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614677-
DOCK_POSE_COUNT28-
DOCK_PRE_RANK3.701789-
DOCK_PRIMARY_POSE_ID1493-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CCN(CCCN4CCNCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-25.589500-
DOCK_SCORE_INTER-24.872000-
DOCK_SCORE_INTER_KCAL-5.940578-
DOCK_SCORE_INTER_NORM-0.690890-
DOCK_SCORE_INTRA-0.717453-
DOCK_SCORE_INTRA_KCAL-0.171361-
DOCK_SCORE_INTRA_NORM-0.019929-
DOCK_SCORE_KCAL-6.111950-
DOCK_SCORE_NORM-0.710819-
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_FORMULAC32H47N4+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP3.477100-
DOCK_SOURCE_MW487.756000-
DOCK_SOURCE_NAMEOSA_Lib_227-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA14.160000-
DOCK_STRAIN_DELTA24.240629-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS487.37952392409005Da
FORMULAC32H47N4+-
HBA3-
HBD1-
LOGP3.4771000000000045-
MOL_WEIGHT487.7560000000003g/mol
QED_SCORE0.6433783156120386-
ROTATABLE_BONDS7-
TPSA14.160000000000002A^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 28
native pose available
 4.436227231282095 -25.5895 17 0.81 - Best pose
T02 — T02 28 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
1493 4.436227231282095 -0.69089 -25.5895 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.2 Open pose
1477 4.6014129751987625 -0.660838 -22.7681 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 25.5 Open pose
1495 4.662853712023105 -0.606409 -23.1152 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 24.0 Open pose
1487 4.885390810668738 -0.615988 -21.32 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 34.7 Open pose
1470 5.125298776994811 -0.639317 -21.7068 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 39.9 Open pose
1480 5.2195099021393245 -0.58901 -20.786 0 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 29.9 Open pose
1482 5.229026063789104 -0.609474 -19.0643 0 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 25.2 Open pose
1489 5.744689911396554 -0.648348 -22.5503 1 17 15 0.71 0.20 0.20 0.20 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 34.6 Open pose
1490 5.792566717545938 -0.600301 -23.0593 0 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 44.6 Open pose
1472 5.81085638361404 -0.687729 -23.5496 1 18 17 0.81 0.20 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 41.0 Open pose
1496 6.032172607963344 -0.534558 -19.6404 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 22.0 Open pose
1481 6.972896016620622 -0.710599 -21.7006 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 35.1 Open pose
1486 55.06858250933098 -0.594794 -17.609 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
1478 6.247720023293538 -0.707476 -20.7339 1 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.6 Open pose
1469 6.664881426753806 -0.5965 -19.7656 0 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.8 Open pose
1483 9.729741189547976 -0.557839 -17.1565 1 17 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 30.6 Open pose
1479 55.381965180018014 -0.663129 -23.4074 1 17 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1494 55.49501787708691 -0.639752 -18.2612 0 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1485 56.22822988942302 -0.641435 -19.3369 1 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1474 56.58695063875411 -0.691658 -24.7988 1 18 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1488 56.75211749384185 -0.620956 -24.7199 1 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1473 57.317364973581775 -0.574226 -18.2593 1 18 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1471 57.48824315941614 -0.678132 -24.7077 1 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1492 57.89452978962589 -0.772931 -19.0049 1 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1475 57.91227650358714 -0.638687 -20.0354 3 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1491 59.73448931696643 -0.655337 -14.4505 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1484 59.82543377216085 -0.521391 -17.0973 1 17 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
1476 60.553477368626375 -0.599194 -19.4365 3 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 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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