FAIRMol

OSA_Lib_224

ID 3363

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)N[C@H]2C[C@]3(N4CC[NH+](C)CC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H47N5O+2 | MW: 517.7620000000002

LogP: 0.25190000000000734 | TPSA: 44.46

HBA/HBD: 3/3 | RotB: 6

InChIKey: CJBMUHMUJCAWQQ-DJTHVEMKSA-P

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.344785-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.380421-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660303-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.593900-
DOCK_PRIMARY_POSE_ID48114-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR463-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-15.219600-
DOCK_SCORE_INTER-13.101800-
DOCK_SCORE_INTER_KCAL-3.129313-
DOCK_SCORE_INTER_NORM-0.344785-
DOCK_SCORE_INTRA-2.117770-
DOCK_SCORE_INTRA_KCAL-0.505821-
DOCK_SCORE_INTRA_NORM-0.055731-
DOCK_SCORE_KCAL-3.635141-
DOCK_SCORE_NORM-0.400516-
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_FORMULAC32H47N5O+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP0.251900-
DOCK_SOURCE_MW517.762000-
DOCK_SOURCE_NAMEOSA_Lib_224-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA44.460000-
DOCK_STRAIN_DELTA25.108680-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS517.3769639641799Da
FORMULAC32H47N5O+2-
HBA3-
HBD3-
LOGP0.25190000000000734-
MOL_WEIGHT517.7620000000002g/mol
QED_SCORE0.5150757702432438-
ROTATABLE_BONDS6-
TPSA44.46A^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
 4.380420581289307 -15.2196 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
1149 4.380420581289307 -0.344785 -15.2196 4 12 6 0.75 1.00 1.00 1.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 25.1 Open pose
1148 4.628547783355802 -0.457194 -17.8303 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 26.1 Open pose
1151 4.963165621690814 -0.419739 -17.5342 2 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 24.2 Open pose
1141 5.3091933013882855 -0.367715 -13.2389 1 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 19 clashes; 2 protein contact clashes; high strain Δ 29.5 Open pose
1143 5.745868794151157 -0.34062 -11.9155 2 9 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 48.1 Open pose
1140 6.894579229847878 -0.576318 -13.427 2 14 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 65.0 Open pose
1145 54.44659666127433 -0.406132 -15.2873 2 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
1139 54.76151659624603 -0.36092 -12.7766 1 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes Open pose
1147 54.78362369806652 -0.501957 -17.1291 3 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 4 protein contact clashes Open pose
1144 55.351306427199106 -0.359925 -12.987 3 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
1152 55.972734844709 -0.39102 -15.6819 3 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1137 56.368601764642726 -0.349599 -13.3296 2 12 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1138 56.53987961460191 -0.375221 -14.4577 2 13 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1146 56.622673781036085 -0.453095 -15.7328 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1150 57.389138968832604 -0.429198 -15.6252 3 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1142 58.15632422365852 -0.429976 -14.7744 2 9 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 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.