FAIRMol

OSA_Lib_89

ID 585

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

SMILES: CN1CCN(CC(=O)N[C@H]2C[C@]3([NH+](C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H41N4O+ | MW: 461.6740000000001

LogP: 1.983200000000003 | TPSA: 40.02

HBA/HBD: 3/2 | RotB: 6

InChIKey: JMAOZDWVBBGYDL-PWOFSUAHSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.573542-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.696504-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
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:VAL1561-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.711940-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.679487-
DOCK_PRIMARY_POSE_ID4439-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TRP47;A:VAL156;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(CN1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-22.444300-
DOCK_SCORE_INTER-19.500400-
DOCK_SCORE_INTER_KCAL-4.657593-
DOCK_SCORE_INTER_NORM-0.573542-
DOCK_SCORE_INTRA-2.943900-
DOCK_SCORE_INTRA_KCAL-0.703139-
DOCK_SCORE_INTRA_NORM-0.086585-
DOCK_SCORE_KCAL-5.360731-
DOCK_SCORE_NORM-0.660127-
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_FORMULAC29H41N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.983200-
DOCK_SOURCE_MW461.674000-
DOCK_SOURCE_NAMEOSA_Lib_89-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA40.020000-
DOCK_STRAIN_DELTA28.950275-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS461.32748835209Da
FORMULAC29H41N4O+-
HBA3-
HBD2-
LOGP1.983200000000003-
MOL_WEIGHT461.6740000000001g/mol
QED_SCORE0.6912957425390552-
ROTATABLE_BONDS6-
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
 4.696503675007441 -22.4443 11 0.55 - 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
1121 4.696503675007441 -0.573542 -22.4443 1 15 11 0.55 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 29.0 Open pose
1108 5.344395525063842 -0.692323 -20.3759 0 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 32.4 Open pose
1118 5.395759806090643 -0.649901 -21.4863 2 18 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 32.5 Open pose
1124 5.5286458959167 -0.690375 -21.1262 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 34.5 Open pose
1113 5.547302723642718 -0.616524 -22.2216 1 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 39.3 Open pose
1106 6.412141505356157 -0.913339 -31.1721 1 21 18 0.90 0.14 0.20 0.20 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 33.6 Open pose
1115 6.608461162154832 -0.741707 -23.0647 0 17 12 0.60 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 33.3 Open pose
1104 6.700541693300081 -0.612057 -22.3194 1 15 12 0.60 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 31.4 Open pose
1123 54.594322150884366 -0.651876 -20.9821 0 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes Open pose
1120 55.18103775560135 -0.657551 -23.0163 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1122 55.83096577710518 -0.810336 -22.8904 1 21 17 0.85 0.14 0.20 0.20 - no geometry warning; 21 clashes; 8 protein contact clashes Open pose
1107 57.06901562319783 -0.654292 -21.4481 0 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 15 clashes; 15 protein contact clashes Open pose
1110 5.536365858906878 -0.566894 -23.2004 2 17 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 29.3 Open pose
1105 55.48727722998811 -0.660332 -20.3709 0 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1103 55.64189152110779 -0.68848 -20.7215 2 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1109 55.743345390939574 -0.630396 -21.2764 1 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1114 56.05559655728236 -0.86005 -29.726 0 21 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1116 56.41778016153738 -0.602315 -19.3767 1 16 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1102 56.99364924389021 -0.630812 -18.7239 1 17 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1117 57.170003636668326 -0.629927 -17.8767 0 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1119 57.79675028940958 -0.795118 -24.8448 1 20 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1111 58.00069113826307 -0.626708 -20.8327 1 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1101 59.458702287111116 -0.595017 -17.3114 2 18 16 0.80 0.29 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1112 61.54527927324637 -0.60645 -23.7613 2 11 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 16 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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⚗ AI Structural Analysis

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