FAIRMol

OSA_Lib_183

ID 677

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CN1CC[NH+]([C@]23C[C@H]([NH2+]CCC(=O)N4CCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2 | MW: 502.74700000000024

LogP: 1.8813000000000035 | TPSA: 44.6

HBA/HBD: 2/2 | RotB: 7

InChIKey: CYBYHJDWAJWZII-DJTHVEMKSA-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

Proline-like ring N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 Lactam

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.632258-
DOCK_BASE_INTER_RANK-0.412686-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.964711-
DOCK_FINAL_RANK6.001771-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.735063-
DOCK_MAX_CLASH_OVERLAP0.735106-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.042658-
DOCK_PRE_RANK4.329090-
DOCK_PRIMARY_POSE_ID4574-
DOCK_PRIMARY_POSE_ID48029-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER44;A:SER86;A:THR180;A:THR83;A:TRP47;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(CC[NH2+]C1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)N1CCCC1-
DOCK_SCAFFOLDO=C(CC[NH2+]C1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)N1CCCC1-
DOCK_SCORE-18.974000-
DOCK_SCORE-8.994840-
DOCK_SCORE_INTER-23.393500-
DOCK_SCORE_INTER-15.269400-
DOCK_SCORE_INTER_KCAL-5.587444-
DOCK_SCORE_INTER_KCAL-3.647035-
DOCK_SCORE_INTER_NORM-0.632258-
DOCK_SCORE_INTER_NORM-0.412686-
DOCK_SCORE_INTRA4.419580-
DOCK_SCORE_INTRA6.274530-
DOCK_SCORE_INTRA_KCAL1.055599-
DOCK_SCORE_INTRA_KCAL1.498646-
DOCK_SCORE_INTRA_NORM0.119448-
DOCK_SCORE_INTRA_NORM0.169582-
DOCK_SCORE_KCAL-4.531864-
DOCK_SCORE_KCAL-2.148382-
DOCK_SCORE_NORM-0.512810-
DOCK_SCORE_NORM-0.243104-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.881300-
DOCK_SOURCE_LOGP1.881300-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_NAMEOSA_Lib_183-
DOCK_SOURCE_NAMEOSA_Lib_183-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA44.600000-
DOCK_SOURCE_TPSA44.600000-
DOCK_STRAIN_DELTA44.034218-
DOCK_STRAIN_DELTA39.878021-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT20-
EXACT_MASS502.36606493218Da
FORMULAC32H46N4O+2-
HBA2-
HBD2-
LOGP1.8813000000000035-
MOL_WEIGHT502.74700000000024g/mol
QED_SCORE0.6074584233519306-
ROTATABLE_BONDS7-
TPSA44.6A^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
 5.959432675645626 -13.2017 5 0.62 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 5.964710959533734 -18.974 17 0.85 - 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
1072 5.959432675645626 -0.340547 -13.2017 3 7 5 0.62 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 20.6 Open pose
1064 6.001771173684105 -0.412686 -8.99484 2 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 39.9 Open pose
1057 6.346866392093182 -0.41867 -12.1947 4 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 44.4 Open pose
1059 6.801132598817804 -0.42519 -14.278 3 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 20 clashes; 4 protein contact clashes; high strain Δ 41.9 Open pose
1060 55.306999765854236 -0.40253 -12.7252 3 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
1066 7.327863811853032 -0.56779 -20.2954 4 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 24.9 Open pose
1069 7.340473730425458 -0.444895 -16.0066 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 29.5 Open pose
1062 55.734685661358725 -0.381212 -15.1797 3 10 4 0.50 1.00 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1071 56.852117895408774 -0.5053 -14.5879 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1070 56.902392631427915 -0.427454 -12.5198 3 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1058 57.053999238947455 -0.531407 -16.739 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1063 57.27490441539605 -0.52151 -16.4534 2 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1065 57.402135370428766 -0.395583 -16.195 3 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1068 57.47314862622848 -0.582036 -20.6788 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1067 57.54216830387588 -0.498979 -16.8833 4 9 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1061 58.444331624613994 -0.374921 -12.67 3 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T03 — T03 16 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
1256 5.964710959533734 -0.632258 -18.974 0 22 17 0.85 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 44.0 Open pose
1255 6.1959168401841325 -0.659472 -21.2447 2 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 48.3 Open pose
1263 6.60231951508549 -0.683509 -25.6179 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 20 clashes; 5 protein contact clashes; high strain Δ 37.4 Open pose
1254 6.867978178876968 -0.604759 -20.4945 2 16 15 0.75 0.14 0.20 0.20 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 55.0 Open pose
1260 7.197183510839782 -0.683727 -23.4348 1 14 11 0.55 0.00 0.00 0.00 - no geometry warning; 21 clashes; 10 protein contact clashes; high strain Δ 23.9 Open pose
1253 54.41658892825658 -0.644899 -19.8124 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes Open pose
1250 55.6580625884546 -0.708155 -20.1601 1 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes Open pose
1259 7.038530585043578 -0.638988 -20.4351 1 17 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 30.5 Open pose
1252 55.974526153907696 -0.608194 -20.807 0 18 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1251 56.7005535894911 -0.609644 -24.1202 0 12 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1262 57.40752138557653 -0.566931 -14.0268 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1249 57.60690076970691 -0.621821 -21.5933 1 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1258 57.7510495364424 -0.763052 -26.8159 1 20 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1261 58.140804665646584 -0.620636 -19.3397 2 17 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1257 58.58113556517499 -0.59477 -21.6424 1 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1264 58.7524435649665 -0.781797 -26.637 2 19 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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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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