FAIRMol

OSA_Lib_77

ID 2483

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+](C)[C@]12C[C@H](OC(=O)C[N@H+]3CC[C@@H](O)CC3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H40N2O3+2 | MW: 464.65000000000015

LogP: 1.2024000000000028 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 6

InChIKey: PZDNXCCXVDVOLA-NQPDWEHNSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol Ether

Ring system

Benzene ×2 Piperidine Cyclohexane ×3 Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.493983-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK5.644964-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:ILE3451-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:THR211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.734538-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.549620-
DOCK_PRIMARY_POSE_ID28767-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:ILE345;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-19.763700-
DOCK_SCORE_INTER-16.795400-
DOCK_SCORE_INTER_KCAL-4.011514-
DOCK_SCORE_INTER_NORM-0.493983-
DOCK_SCORE_INTRA-2.968290-
DOCK_SCORE_INTRA_KCAL-0.708964-
DOCK_SCORE_INTRA_NORM-0.087303-
DOCK_SCORE_KCAL-4.720481-
DOCK_SCORE_NORM-0.581285-
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_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC29H40N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.202400-
DOCK_SOURCE_MW464.650000-
DOCK_SOURCE_NAMEOSA_Lib_77-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA30.255730-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
EXACT_MASS464.30279598018Da
FORMULAC29H40N2O3+2-
HBA3-
HBD3-
LOGP1.2024000000000028-
MOL_WEIGHT464.65000000000015g/mol
QED_SCORE0.563523896702613-
ROTATABLE_BONDS6-
TPSA55.41A^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
T14 T14 dockmulti_91311c650f2e_T14 16
native pose available
 5.644963801938953 -19.7637 9 0.60 - Best pose
T14 — T14 16 poses · report dockmulti_91311c650f2e_T14
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
746 5.644963801938953 -0.493983 -19.7637 3 14 9 0.60 0.17 0.40 0.40 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 30.3 Open pose
743 5.785191198791924 -0.457502 -16.5384 2 9 6 0.40 0.00 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 29.2 Open pose
747 6.2255809223391685 -0.557187 -8.29301 3 12 8 0.53 0.17 0.20 0.40 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 28.3 Open pose
738 56.33065053209253 -0.475722 -14.5924 5 9 7 0.47 0.00 0.20 0.20 - no geometry warning; 21 clashes; 8 protein contact clashes Open pose
749 55.6280711889515 -0.481069 -18.2133 4 14 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
744 55.83121252010272 -0.509225 -19.1784 5 9 7 0.47 0.00 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
742 56.24336796950954 -0.485705 -16.1286 2 13 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
741 56.39683185440384 -0.520684 -18.681 4 14 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
740 56.4977235545361 -0.455018 -14.6946 3 14 8 0.53 0.00 0.00 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
750 56.51651080757604 -0.511192 -19.5162 5 10 5 0.33 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
748 56.53938520350308 -0.462711 -15.2134 6 11 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
752 56.63431512042218 -0.575022 -18.7109 4 14 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
739 57.60429515482114 -0.436196 -15.0833 4 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
737 57.70208267635224 -0.452866 -13.6248 3 11 6 0.40 0.00 0.00 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
751 58.40509221058778 -0.527445 -15.9538 6 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
745 59.90758427830033 -0.624976 -22.649 3 13 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes 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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