FAIRMol

OSA_Lib_316

ID 3086

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

SMILES: C[N@@H+](Cc1ccc(C[NH3+])cc1)[C@@]12CNC[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H37N3+2 | MW: 427.63600000000014

LogP: 2.7628000000000013 | TPSA: 44.11

HBA/HBD: 1/3 | RotB: 6

InChIKey: KSVUPHFVPCNRTK-UYRAFUAHSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.583354-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.516762-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASP1051-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613797-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.345231-
DOCK_PRIMARY_POSE_ID43160-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ASP105;A:ASP116;A:GLY112;A:ILE106;A:LYS108;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCORE-19.383100-
DOCK_SCORE_INTER-18.667300-
DOCK_SCORE_INTER_KCAL-4.458610-
DOCK_SCORE_INTER_NORM-0.583354-
DOCK_SCORE_INTRA-0.715778-
DOCK_SCORE_INTRA_KCAL-0.170961-
DOCK_SCORE_INTRA_NORM-0.022368-
DOCK_SCORE_KCAL-4.629576-
DOCK_SCORE_NORM-0.605722-
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_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.762800-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA44.110000-
DOCK_STRAIN_DELTA14.858850-
DOCK_STRAIN_OK1-
DOCK_TARGETT18-
EXACT_MASS427.29765102418Da
FORMULAC29H37N3+2-
HBA1-
HBD3-
LOGP2.7628000000000013-
MOL_WEIGHT427.63600000000014g/mol
QED_SCORE0.5565265361437519-
ROTATABLE_BONDS6-
TPSA44.11A^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
T18 T18 dockmulti_91311c650f2e_T18 16
native pose available
 3.516762451597298 -19.3831 7 0.54 - Best pose
T18 — T18 16 poses · report dockmulti_91311c650f2e_T18
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
1073 3.516762451597298 -0.583354 -19.3831 3 9 7 0.54 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 14.9 Open pose
1069 3.8404075527243036 -0.571746 -17.3852 3 9 8 0.62 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 20.3 Open pose
1072 4.154645477356099 -0.658571 -16.8545 2 11 9 0.69 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 22.1 Open pose
1078 5.368689442393241 -0.713041 -20.3633 2 12 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; moderate strain Δ 17.2 Open pose
1075 53.74305695449251 -0.640984 -19.5689 2 14 8 0.62 - - - - no geometry warning; 14 clashes; 4 protein contact clashes Open pose
1071 53.836485893467525 -0.58926 -18.2795 3 11 8 0.62 - - - - no geometry warning; 14 clashes; 5 protein contact clashes Open pose
1070 54.0690574485198 -0.671478 -19.0304 4 11 7 0.54 - - - - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
1077 5.676566873276847 -0.590094 -18.283 2 11 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 17.8 Open pose
1067 6.05130717663806 -0.628497 -17.9778 2 13 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 18.2 Open pose
1064 6.112235914689755 -0.57575 -18.2599 2 12 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 19.1 Open pose
1065 10.241689686899482 -0.556077 -15.8923 4 15 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 25.5 Open pose
1079 10.551637023849192 -0.530226 -15.666 3 15 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 4 protein clashes; moderate strain Δ 18.0 Open pose
1074 54.68655536883218 -0.623679 -17.0234 4 9 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1068 54.8415082586147 -0.540335 -17.192 3 13 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1066 59.89275524879651 -0.732981 -19.9757 6 14 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
1076 60.62708824199367 -0.683708 -19.648 4 17 8 0.62 - - - - 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.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.