FAIRMol

OSA_Lib_239

ID 2594

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

SMILES: C[NH+](C)[C@]12C[C@H](c3ccccc3)[C@H]([C@@H](c3ccccc3)C1)[C@H](NC[NH+]1CCCC1)C2

Formula: C27H39N3+2 | MW: 405.6300000000001

LogP: 1.845400000000002 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 6

InChIKey: BUPIVROIGNEUGH-RFNQJFSXSA-P

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.636541-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.955121-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.742137-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.437941-
DOCK_PRIMARY_POSE_ID33038-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CC(NC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.176200-
DOCK_SCORE_INTER-19.096200-
DOCK_SCORE_INTER_KCAL-4.561051-
DOCK_SCORE_INTER_NORM-0.636541-
DOCK_SCORE_INTRA-2.080010-
DOCK_SCORE_INTRA_KCAL-0.496802-
DOCK_SCORE_INTRA_NORM-0.069334-
DOCK_SCORE_KCAL-5.057851-
DOCK_SCORE_NORM-0.705875-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC27H39N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP1.845400-
DOCK_SOURCE_MW405.630000-
DOCK_SOURCE_NAMEOSA_Lib_239-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA20.619670-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS405.31330108818Da
FORMULAC27H39N3+2-
HBA1-
HBD3-
LOGP1.845400000000002-
MOL_WEIGHT405.6300000000001g/mol
QED_SCORE0.6702784531992928-
ROTATABLE_BONDS6-
TPSA20.91A^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
T15 T15 dockmulti_91311c650f2e_T15 24
native pose available
 3.9551214694324353 -21.1762 10 0.77 - Best pose
T15 — T15 24 poses · report dockmulti_91311c650f2e_T15
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
2196 3.9551214694324353 -0.636541 -21.1762 1 15 10 0.77 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.6 Open pose
2194 4.108495922449102 -0.794127 -23.1972 1 16 10 0.77 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 22.5 Open pose
2198 4.2616925149132445 -0.541465 -17.9843 1 15 9 0.69 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 27.7 Open pose
2189 4.339960244345228 -0.689934 -19.2916 1 15 10 0.77 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 19.9 Open pose
2195 4.385186546987034 -0.594742 -19.2881 1 14 10 0.77 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.2 Open pose
2182 4.786314984395323 -0.669237 -17.8012 2 13 9 0.69 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 25.4 Open pose
2199 4.896353890471401 -0.58182 -16.8046 1 16 9 0.69 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 34.0 Open pose
2180 6.183422738593631 -0.718681 -20.1168 1 17 11 0.85 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 28.8 Open pose
2187 6.521788899800197 -0.625481 -16.9797 1 14 9 0.69 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 32.4 Open pose
2201 53.84320325398329 -0.676964 -19.4356 2 15 11 0.85 - - - - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
2200 53.905342030655916 -0.502136 -14.8671 1 14 10 0.77 - - - - no geometry warning; 14 clashes; 4 protein contact clashes Open pose
2191 54.416439168860634 -0.689969 -19.201 4 13 10 0.77 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
2188 54.457811693090825 -0.712643 -20.5523 1 18 12 0.92 - - - - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
2190 54.964750119041916 -0.66827 -16.248 2 14 9 0.69 - - - - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
2202 55.11792214463741 -0.771863 -22.0132 2 14 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
2193 55.58276610882253 -0.706983 -17.7745 3 12 8 0.62 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
2203 55.758199849113446 -0.709148 -19.7703 2 16 12 0.92 - - - - no geometry warning; 14 clashes; 11 protein contact clashes Open pose
2185 55.12059370657419 -0.695064 -17.1007 2 15 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2186 55.82261046806511 -0.82726 -24.083 3 16 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2181 56.21869741934503 -0.731719 -21.5549 1 13 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2184 56.55490186567372 -0.677227 -17.8261 2 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2183 57.238379625864866 -0.646375 -18.0976 2 14 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2192 57.2823853661864 -0.493213 -9.95257 1 15 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
2197 57.47926981213403 -0.627725 -18.3111 1 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 2 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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