FAIRMol

OSA_Lib_86

ID 3358

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+](CC(=O)O[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H45N3O2+2 | MW: 503.7310000000002

LogP: 1.9174000000000033 | TPSA: 38.42

HBA/HBD: 3/2 | RotB: 6

InChIKey: TWPUQLSTEDVVMR-HZJLPURYSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Ester Tertiary amine Ether

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane ×3 Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.328835-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.321277-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.733535-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.628541-
DOCK_PRIMARY_POSE_ID47951-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-16.399400-
DOCK_SCORE_INTER-12.166900-
DOCK_SCORE_INTER_KCAL-2.906015-
DOCK_SCORE_INTER_NORM-0.328835-
DOCK_SCORE_INTRA-4.232460-
DOCK_SCORE_INTRA_KCAL-1.010906-
DOCK_SCORE_INTRA_NORM-0.114391-
DOCK_SCORE_KCAL-3.916931-
DOCK_SCORE_NORM-0.443226-
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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC32H45N3O2+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.917400-
DOCK_SOURCE_MW503.731000-
DOCK_SOURCE_NAMEOSA_Lib_86-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA38.420000-
DOCK_STRAIN_DELTA23.545599-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS503.35008052018003Da
FORMULAC32H45N3O2+2-
HBA3-
HBD2-
LOGP1.9174000000000033-
MOL_WEIGHT503.7310000000002g/mol
QED_SCORE0.5919910821360861-
ROTATABLE_BONDS6-
TPSA38.42A^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
T20 T20 dockmulti_91311c650f2e_T20 16
native pose available
 4.321276542934485 -16.3994 6 0.75 - Best pose
T20 — T20 16 poses · report dockmulti_91311c650f2e_T20
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
986 4.321276542934485 -0.328835 -16.3994 3 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 15 clashes; 2 protein contact clashes; high strain Δ 23.5 Open pose
987 4.791986107052216 -0.350454 -13.8195 2 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 22.4 Open pose
992 4.80499344289739 -0.359175 -12.8755 1 12 5 0.62 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 25.9 Open pose
980 5.40097269124011 -0.55695 -20.6108 3 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 39.3 Open pose
984 5.890354712199849 -0.356152 -14.0729 2 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 38.3 Open pose
977 5.907762702005568 -0.360767 -11.703 1 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 30.6 Open pose
991 54.40379404609877 -0.337794 -8.88539 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes Open pose
985 54.51315001812314 -0.42177 -15.7406 3 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 18 clashes; 3 protein contact clashes Open pose
983 54.84439484317912 -0.292742 -10.7267 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 21 clashes; 3 protein contact clashes Open pose
979 54.874917040780986 -0.339635 -14.7494 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 4 protein contact clashes Open pose
989 55.09278497439264 -0.3064 -12.1481 1 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
981 55.3969912833025 -0.366833 -13.3929 2 9 6 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
978 55.91548374631601 -0.468902 -17.2554 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
982 55.973991025417895 -0.422269 -15.5192 2 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
988 57.07514824910411 -0.499652 -13.673 3 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
990 58.06535266789237 -0.447721 -16.8674 3 12 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 20 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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