FAIRMol

OSA_Lib_244

ID 233

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: CC[NH+]1CCN(CCN2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C33H50N4+2 | MW: 502.7910000000002

LogP: 2.4501000000000044 | TPSA: 15.360000000000003

HBA/HBD: 2/2 | RotB: 7

InChIKey: KBKMCQSBCNCPIL-XEXPGFJZSA-P

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine ×2

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.641955-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.918262-
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:GLY211-
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_OVERLAP0.612562-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK4.083547-
DOCK_PRIMARY_POSE_ID1602-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;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+]4CCCCC4)CCN(CCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.200000-
DOCK_SCORE_INTER-23.752400-
DOCK_SCORE_INTER_KCAL-5.673166-
DOCK_SCORE_INTER_NORM-0.641955-
DOCK_SCORE_INTRA0.552312-
DOCK_SCORE_INTRA_KCAL0.131918-
DOCK_SCORE_INTRA_NORM0.014927-
DOCK_SCORE_KCAL-5.541227-
DOCK_SCORE_NORM-0.627028-
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_FORMULAC33H50N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP2.450100-
DOCK_SOURCE_MW502.791000-
DOCK_SOURCE_NAMEOSA_Lib_244-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA15.360000-
DOCK_STRAIN_DELTA25.911913-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS502.40245044017996Da
FORMULAC33H50N4+2-
HBA2-
HBD2-
LOGP2.4501000000000044-
MOL_WEIGHT502.7910000000002g/mol
QED_SCORE0.6048897107337323-
ROTATABLE_BONDS7-
TPSA15.360000000000003A^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 20
native pose available
 4.9182618196442895 -23.2 17 0.81 - Best pose
T02 — T02 20 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
1602 4.9182618196442895 -0.641955 -23.2 0 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 25.9 Open pose
1608 5.230351123683791 -0.663386 -21.1638 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 33.4 Open pose
1620 5.315814430604914 -0.683121 -23.676 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 25.7 Open pose
1619 5.6792885054068725 -0.643995 -22.3203 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 24.9 Open pose
1616 5.9846094750601715 -0.482166 -15.1974 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 22.0 Open pose
1604 5.987126894998558 -0.658847 -21.5141 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 31.0 Open pose
1611 6.277482920851341 -0.653919 -18.5557 1 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 39.1 Open pose
1607 7.056430724601339 -0.578863 -17.9881 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 26.4 Open pose
1603 6.982798412286281 -0.577084 -17.2269 1 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.8 Open pose
1618 7.073544693463323 -0.613055 -19.3748 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 27.3 Open pose
1606 7.615473249067652 -0.620373 -21.3158 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1615 7.780206503756588 -0.558235 -18.9842 0 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 40.8 Open pose
1612 56.39901875477833 -0.603424 -23.4317 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1613 56.52200358991172 -0.568247 -18.2056 1 21 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1605 57.440873914266334 -0.531613 -17.1579 1 21 17 0.81 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1601 57.52705416715253 -0.530954 -16.9189 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1614 57.85264677157971 -0.490422 -18.0454 1 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1609 60.11599950807816 -0.447994 -12.8081 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1617 60.24232745732181 -0.513705 -20.5035 0 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
1610 60.3300068809216 -0.659216 -15.2151 1 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash 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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