FAIRMol

OSA_Lib_182

ID 2725

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: C[NH+]1CCN([C@]23C[C@H](c4ccccc4)[C@H]([C@H]([NH2+]CCC[NH+]4CCCC4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H49N4+3 | MW: 489.77200000000045

LogP: 0.9376000000000053 | TPSA: 28.73

HBA/HBD: 1/3 | RotB: 8

InChIKey: NNVXQGDDNWNOSQ-OXFURMMHSA-Q

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperazine Pyrrolidine Cyclohexane ×3 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.615003-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.556196-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.686580-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.213279-
DOCK_PRIMARY_POSE_ID32498-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA67;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY246;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CC[NH2+]CC4)CC([NH2+]CCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.142400-
DOCK_SCORE_INTER-22.140100-
DOCK_SCORE_INTER_KCAL-5.288074-
DOCK_SCORE_INTER_NORM-0.615003-
DOCK_SCORE_INTRA1.997760-
DOCK_SCORE_INTRA_KCAL0.477157-
DOCK_SCORE_INTRA_NORM0.055493-
DOCK_SCORE_KCAL-4.810932-
DOCK_SCORE_NORM-0.559510-
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_FORMULAC32H49N4+3-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP0.937600-
DOCK_SOURCE_MW489.772000-
DOCK_SOURCE_NAMEOSA_Lib_182-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA28.730000-
DOCK_STRAIN_DELTA34.381955-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS489.39407682827Da
FORMULAC32H49N4+3-
HBA1-
HBD3-
LOGP0.9376000000000053-
MOL_WEIGHT489.77200000000045g/mol
QED_SCORE0.47353828986403596-
ROTATABLE_BONDS8-
TPSA28.73A^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 16
native pose available
 5.5561963878877965 -20.1424 9 0.69 - Best pose
T15 — T15 16 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
1656 5.5561963878877965 -0.615003 -20.1424 2 18 9 0.69 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 34.4 Open pose
1654 6.449780628245151 -0.658918 -20.2645 2 18 11 0.85 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 23.2 Open pose
1650 7.300720628569227 -0.487759 -13.1918 1 16 11 0.85 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 38.2 Open pose
1644 7.4833330471704915 -0.653738 -23.4894 2 15 10 0.77 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 50.9 Open pose
1646 7.5161946490647225 -0.545323 -14.6032 2 14 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 48.8 Open pose
1652 7.533678340887782 -0.562988 -20.2225 0 18 12 0.92 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 52.8 Open pose
1655 55.82408747916145 -0.612255 -16.0996 1 16 9 0.69 - - - - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
1657 55.67838862823901 -0.518907 -19.2893 2 15 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1645 56.05467764064645 -0.655536 -20.1881 3 13 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1649 56.361411206614875 -0.565137 -17.0664 1 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1659 56.59833550718585 -0.524894 -13.1703 3 13 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1647 56.638169604527384 -0.458634 -14.5288 1 13 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1653 57.45698635630714 -0.495253 -13.7793 1 15 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1651 57.499511861858004 -0.592691 -19.4154 1 18 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1648 57.86427058760666 -0.491976 -13.5094 1 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1658 58.38945552508157 -0.744836 -16.6786 3 16 9 0.69 - - - - yes excluded; geometry warning; 18 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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