FAIRMol

OSA_Lib_229

ID 2588

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

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

Formula: C32H48N4+2 | MW: 488.7640000000001

LogP: 2.060000000000004 | TPSA: 15.360000000000003

HBA/HBD: 2/2 | RotB: 6

InChIKey: VALDCGCKOXHEMM-SEVDZJIVSA-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-0.474813-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.918671-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612619-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.244431-
DOCK_PRIMARY_POSE_ID32915-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER86;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CCN(CCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-19.160100-
DOCK_SCORE_INTER-17.093300-
DOCK_SCORE_INTER_KCAL-4.082666-
DOCK_SCORE_INTER_NORM-0.474813-
DOCK_SCORE_INTRA-2.066800-
DOCK_SCORE_INTRA_KCAL-0.493647-
DOCK_SCORE_INTRA_NORM-0.057411-
DOCK_SCORE_KCAL-4.576313-
DOCK_SCORE_NORM-0.532224-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC32H48N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.060000-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_NAMEOSA_Lib_229-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA15.360000-
DOCK_STRAIN_DELTA23.237333-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS488.38680037617996Da
FORMULAC32H48N4+2-
HBA2-
HBD2-
LOGP2.060000000000004-
MOL_WEIGHT488.7640000000001g/mol
QED_SCORE0.6473460608446332-
ROTATABLE_BONDS6-
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
T15 T15 dockmulti_91311c650f2e_T15 12
native pose available
 3.918670511632751 -19.1601 10 0.77 - Best pose
T15 — T15 12 poses · report dockmulti_91311c650f2e_T15
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
2073 3.918670511632751 -0.474813 -19.1601 1 14 10 0.77 - - - - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 23.2 Open pose
2077 5.05728303892354 -0.595353 -23.2751 3 15 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 31.9 Open pose
2075 5.400135983682445 -0.539312 -17.7727 2 13 12 0.92 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 34.5 Open pose
2081 6.237712631134984 -0.541801 -17.6122 4 16 9 0.69 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 41.4 Open pose
2078 6.374845723206146 -0.601028 -20.8008 2 13 9 0.69 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 38.4 Open pose
2072 6.405559306599756 -0.615421 -19.9077 4 17 11 0.85 - - - - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 24.5 Open pose
2082 55.09271175230342 -0.656205 -22.0545 2 15 11 0.85 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
2079 55.31799217975765 -0.817267 -29.0722 3 15 10 0.77 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
2076 57.62778533387629 -0.540595 -14.2449 3 14 9 0.69 - - - - no geometry warning; 18 clashes; 15 protein contact clashes Open pose
2080 57.659167569642364 -0.535138 -16.6191 3 16 10 0.77 - - - - no geometry warning; 17 clashes; 16 protein contact clashes Open pose
2083 55.18044492460874 -0.490072 -17.1961 2 12 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2074 55.90773249004265 -0.631517 -20.2054 2 15 11 0.85 - - - - yes excluded; geometry warning; 15 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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