FAIRMol

OSA_Lib_184

ID 611

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: CCN(CC)C(=O)CN[C@H]1C[C@]2([NH+]3CCN(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C31H45N4O+ | MW: 489.7280000000002

LogP: 2.7634000000000034 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 8

InChIKey: HGKAGGIQWWCLQU-YBDRYRLPSA-O

Recognized patterns

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

Bio motif

Peptide backbone N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.633304-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.955390-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.741574-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.953784-
DOCK_PRIMARY_POSE_ID4595-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCNCC4)CCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-23.200300-
DOCK_SCORE_INTER-22.799000-
DOCK_SCORE_INTER_KCAL-5.445450-
DOCK_SCORE_INTER_NORM-0.633304-
DOCK_SCORE_INTRA-0.401319-
DOCK_SCORE_INTRA_KCAL-0.095853-
DOCK_SCORE_INTRA_NORM-0.011148-
DOCK_SCORE_KCAL-5.541299-
DOCK_SCORE_NORM-0.644452-
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_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.763400-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_NAMEOSA_Lib_184-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA28.693430-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS489.35878848008997Da
FORMULAC31H45N4O+-
HBA3-
HBD2-
LOGP2.7634000000000034-
MOL_WEIGHT489.7280000000002g/mol
QED_SCORE0.5991889627675543-
ROTATABLE_BONDS8-
TPSA40.02A^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
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 4.955390243682244 -23.2003 16 0.80 - Best pose
T03 — T03 24 poses · report dockmulti_91311c650f2e_T03
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
1277 4.955390243682244 -0.633304 -23.2003 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 28.7 Open pose
1284 5.266590438213333 -0.589116 -20.5555 0 21 16 0.80 0.00 0.00 0.00 - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 26.4 Open pose
1273 5.420218368573264 -0.69434 -23.3365 1 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 32.3 Open pose
1276 5.63123130661502 -0.577185 -19.3035 0 23 18 0.90 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 31.0 Open pose
1266 5.916219393702416 -0.505792 -20.3863 0 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 41.9 Open pose
1268 6.237408435825435 -0.504901 -16.749 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 38.4 Open pose
1271 6.677440558013149 -0.671078 -20.2642 0 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 38.6 Open pose
1282 7.103710860788376 -0.529393 -16.305 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 19 clashes; 9 protein contact clashes; high strain Δ 27.1 Open pose
1283 8.149754730529782 -0.703227 -24.5366 0 22 19 0.95 0.00 0.00 0.00 - no geometry warning; 19 clashes; 13 protein contact clashes; high strain Δ 28.7 Open pose
1272 55.168442638495705 -0.597273 -19.3811 1 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
1267 55.22585166049036 -0.722343 -24.5284 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1278 55.34802207569263 -0.59464 -20.3427 0 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
1274 55.90467238694108 -0.577796 -19.3768 1 15 14 0.70 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
1279 55.15930333170979 -0.54678 -18.2212 0 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1269 55.430613126236565 -0.56603 -20.9268 0 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1286 55.94254527420868 -0.723334 -26.5795 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1275 56.10591493197533 -0.739461 -28.2783 1 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1288 56.22278985082605 -0.484989 -14.9191 0 16 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1281 56.69113764342162 -0.65413 -21.5281 2 17 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1287 56.77900350542991 -0.639226 -21.8545 1 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1285 57.09888257553469 -0.639662 -22.3896 1 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1270 57.15492175021484 -0.704798 -28.3287 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1265 57.22681303945254 -0.593801 -19.0446 2 16 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1280 57.580035907571485 -0.481053 -17.2959 0 16 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 18 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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