FAIRMol

OSA_Lib_277

ID 2156

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

SMILES: CN1CC[NH+](CCCC[N@@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C30H46N4+2 | MW: 462.7260000000002

LogP: 1.4312000000000042 | TPSA: 24.15

HBA/HBD: 2/3 | RotB: 8

InChIKey: OQBYAIGGJFBZDS-SKKKGAJSSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Azepane 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-0.631359-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK4.454877-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:THR711-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613798-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.394544-
DOCK_PRIMARY_POSE_ID21207-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCCC[NH+]4CCNCC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-22.056700-
DOCK_SCORE_INTER-21.466200-
DOCK_SCORE_INTER_KCAL-5.127116-
DOCK_SCORE_INTER_NORM-0.631359-
DOCK_SCORE_INTRA-0.590457-
DOCK_SCORE_INTRA_KCAL-0.141028-
DOCK_SCORE_INTRA_NORM-0.017366-
DOCK_SCORE_KCAL-5.268155-
DOCK_SCORE_NORM-0.648726-
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_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC30H46N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.431200-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_NAMEOSA_Lib_277-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_STRAIN_DELTA29.672210-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
EXACT_MASS462.37115031218Da
FORMULAC30H46N4+2-
HBA2-
HBD3-
LOGP1.4312000000000042-
MOL_WEIGHT462.7260000000002g/mol
QED_SCORE0.517352077683992-
ROTATABLE_BONDS8-
TPSA24.15A^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
T11 T11 dockmulti_91311c650f2e_T11 16
native pose available
 4.454876860550146 -22.0567 14 0.78 - Best pose
T11 — T11 16 poses · report dockmulti_91311c650f2e_T11
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
691 4.454876860550146 -0.631359 -22.0567 1 21 14 0.78 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 29.7 Open pose
699 5.040984302632904 -0.458529 -14.3468 2 15 12 0.67 0.20 0.20 0.25 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 27.1 Open pose
695 5.262076142371005 -0.510219 -15.9568 2 14 14 0.78 0.40 0.40 0.50 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 40.0 Open pose
700 5.447438055013091 -0.681026 -19.9206 1 21 14 0.78 0.20 0.20 0.25 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 36.0 Open pose
694 5.5090472824977015 -0.505917 -13.7262 2 14 13 0.72 0.40 0.40 0.50 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 35.7 Open pose
698 5.614077079344598 -0.609893 -18.6964 2 15 12 0.67 0.20 0.20 0.25 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 38.7 Open pose
696 54.180872963847186 -0.568313 -16.6997 4 19 12 0.67 0.20 0.20 0.25 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
697 54.30200461418127 -0.532524 -17.3971 3 14 14 0.78 0.40 0.40 0.50 - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
705 54.42144641151536 -0.596084 -18.3507 0 15 15 0.83 0.00 0.00 0.00 - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
701 55.07742585048151 -0.65202 -16.8395 0 22 14 0.78 0.00 0.00 0.00 - no geometry warning; 12 clashes; 10 protein contact clashes Open pose
693 55.04409722331082 -0.692793 -23.741 1 21 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
703 55.82781750010538 -0.531014 -18.2247 1 16 8 0.44 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
692 55.87831054457884 -0.643653 -16.9602 0 21 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
704 55.972468167277064 -0.54998 -18.4867 0 16 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
702 56.153138982918875 -0.580166 -18.9693 1 22 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
690 56.22058920284635 -0.493358 -16.0696 0 12 12 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 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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