FAIRMol

OSA_Lib_223

ID 647

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CN1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+]4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H48N5O+ | MW: 530.7810000000002

LogP: 2.0591000000000044 | TPSA: 43.260000000000005

HBA/HBD: 4/2 | RotB: 7

InChIKey: ZYQJYYOVJZQCKZ-BTKOSPAYSA-O

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×3

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×3

Ring system

Benzene ×2 Piperazine Cyclohexane ×3 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.520867-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.509429-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.717653-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK3.446369-
DOCK_PRIMARY_POSE_ID4782-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR54;A:THR83;A:VAL87-
DOCK_SCAFFOLDO=C(CCN1CCNCC1)NC1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.192800-
DOCK_SCORE_INTER-20.313800-
DOCK_SCORE_INTER_KCAL-4.851870-
DOCK_SCORE_INTER_NORM-0.520867-
DOCK_SCORE_INTRA2.120990-
DOCK_SCORE_INTRA_KCAL0.506590-
DOCK_SCORE_INTRA_NORM0.054384-
DOCK_SCORE_KCAL-4.345278-
DOCK_SCORE_NORM-0.466483-
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_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC33H48N5O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP2.059100-
DOCK_SOURCE_MW530.781000-
DOCK_SOURCE_NAMEOSA_Lib_223-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA43.260000-
DOCK_STRAIN_DELTA46.384332-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS530.38533757609Da
FORMULAC33H48N5O+-
HBA4-
HBD2-
LOGP2.0591000000000044-
MOL_WEIGHT530.7810000000002g/mol
QED_SCORE0.5754260525058665-
ROTATABLE_BONDS7-
TPSA43.260000000000005A^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
T03 T03 dockmulti_91311c650f2e_T03 32
native pose available
 5.509428730143796 -18.1928 11 0.55 - Best pose
T03 — T03 32 poses · report dockmulti_91311c650f2e_T03
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
1464 5.509428730143796 -0.520867 -18.1928 1 13 11 0.55 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein contact clash; high strain Δ 46.4 Open pose
1458 5.680785857086903 -0.645089 -22.2439 1 22 19 0.95 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 33.0 Open pose
1453 5.824604941715309 -0.611265 -25.1778 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 44.9 Open pose
1443 6.192221961796047 -0.544979 -19.814 0 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 42.7 Open pose
1450 6.542215858383177 -0.594891 -21.356 1 14 13 0.65 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 25.8 Open pose
1436 6.585521153572293 -0.601086 -23.7052 1 16 13 0.65 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 32.5 Open pose
1451 6.745848121216568 -0.620787 -23.6819 1 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 40.9 Open pose
1457 6.750049931059524 -0.584669 -19.7929 1 18 13 0.65 0.14 0.20 0.20 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 42.7 Open pose
1442 6.915275108844973 -0.5894 -21.9221 0 23 19 0.95 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 46.5 Open pose
1445 7.467922329302385 -0.611287 -28.3225 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 55.2 Open pose
1440 7.925582739183767 -0.582872 -18.6448 2 17 16 0.80 0.14 0.20 0.20 - no geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 57.4 Open pose
1434 7.973215159568482 -0.670617 -26.0583 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 20 clashes; 8 protein contact clashes; high strain Δ 48.8 Open pose
1462 54.911815638581345 -0.631992 -23.0558 2 20 15 0.75 0.14 0.20 0.20 - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
1447 54.92202282109854 -0.656758 -23.4547 1 16 10 0.50 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes Open pose
1446 55.671480662259455 -0.660942 -25.8678 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 20 clashes; 7 protein contact clashes Open pose
1454 55.71965575447093 -0.699568 -22.4107 2 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 23 clashes; 6 protein contact clashes Open pose
1439 55.79529845962102 -0.608856 -22.5847 1 14 11 0.55 0.00 0.00 0.00 - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
1437 56.184201001024284 -0.677468 -25.6051 1 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 18 clashes; 10 protein contact clashes Open pose
1444 56.37668543205625 -0.634386 -24.2291 2 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 12 protein contact clashes Open pose
1435 56.37787864162716 -0.565775 -22.4017 0 19 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 11 protein contact clashes Open pose
1455 56.43667434023049 -0.660754 -24.7567 2 14 11 0.55 0.00 0.00 0.00 - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
1459 56.94476587995384 -0.652046 -20.2903 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 20 clashes; 12 protein contact clashes Open pose
1448 56.118991582453795 -0.64767 -19.6065 1 18 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1438 56.591203625332795 -0.609921 -24.5171 0 22 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1452 56.65348080484486 -0.644473 -23.6805 1 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1461 56.99791562961044 -0.602026 -24.5493 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1449 57.169229237197 -0.534231 -20.9104 1 12 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1433 57.53727433053105 -0.579637 -20.6982 1 17 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1463 58.24847081336015 -0.595229 -21.1435 1 18 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1460 58.57599012331262 -0.594365 -22.5919 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1441 59.22001908332825 -0.600628 -23.3048 1 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1456 60.634029765538855 -0.582856 -14.7654 2 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 22 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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