FAIRMol

OSA_Lib_272

ID 1842

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(CC[N@@H+](C)[C@]23CNC[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C28H42N4+2 | MW: 434.6720000000002

LogP: 0.6510000000000042 | TPSA: 24.150000000000002

HBA/HBD: 2/3 | RotB: 6

InChIKey: MFIURHIBXVRJHT-LJWNLINESA-P

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.758568-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK3.610982-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:NDP3011-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613143-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.714553-
DOCK_PRIMARY_POSE_ID15893-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCN4CC[NH2+]CC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.887800-
DOCK_SCORE_INTER-24.274200-
DOCK_SCORE_INTER_KCAL-5.797796-
DOCK_SCORE_INTER_NORM-0.758568-
DOCK_SCORE_INTRA0.386383-
DOCK_SCORE_INTRA_KCAL0.092286-
DOCK_SCORE_INTRA_NORM0.012075-
DOCK_SCORE_KCAL-5.705505-
DOCK_SCORE_NORM-0.746493-
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_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC28H42N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP0.651000-
DOCK_SOURCE_MW434.672000-
DOCK_SOURCE_NAMEOSA_Lib_272-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_STRAIN_DELTA26.940473-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
EXACT_MASS434.33985018417997Da
FORMULAC28H42N4+2-
HBA2-
HBD3-
LOGP0.6510000000000042-
MOL_WEIGHT434.6720000000002g/mol
QED_SCORE0.6221125937875203-
ROTATABLE_BONDS6-
TPSA24.150000000000002A^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
T09 T09 dockmulti_91311c650f2e_T09 16
native pose available
 3.610981735712587 -23.8878 12 0.57 - Best pose
T09 — T09 16 poses · report dockmulti_91311c650f2e_T09
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
696 3.610981735712587 -0.758568 -23.8878 1 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 26.9 Open pose
693 4.085602005855498 -0.704945 -23.1113 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein contact clash; high strain Δ 33.1 Open pose
697 4.163423230648344 -0.854036 -24.2387 1 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 24.1 Open pose
685 4.23461607874702 -0.832023 -24.9795 1 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.9 Open pose
686 4.347906685773361 -0.554062 -15.8077 1 11 8 0.38 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 28.3 Open pose
688 4.602213466082693 -0.646611 -14.8482 1 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 27.7 Open pose
694 5.267078630146593 -0.793475 -24.3561 1 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 40.8 Open pose
687 53.77478225739354 -0.736545 -23.5602 1 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
689 54.11364938603942 -0.708001 -20.9342 1 15 13 0.62 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
690 54.125530115725724 -0.921161 -28.0447 1 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
691 54.143308804176705 -0.520913 -15.2246 1 10 7 0.33 0.14 0.17 0.17 - no geometry warning; 14 clashes; 5 protein contact clashes Open pose
692 54.712771389708934 -0.537902 -17.0126 1 13 9 0.43 0.00 0.00 0.00 - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
699 5.002453438480102 -0.774088 -20.9243 2 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.4 Open pose
700 5.572610449209327 -0.622267 -19.1936 1 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.6 Open pose
698 55.32201350023294 -0.564031 -16.8084 0 12 6 0.29 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
695 56.64804480159266 -0.599192 -19.9787 1 11 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 2 protein clashes 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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