FAIRMol

Z56781211

ID 3115

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Oc1ccc2ccccc2c1/C=[NH+]\Nc1nnc(-c2ncc[nH]2)c2ccccc12

Formula: C22H17N6O+ | MW: 381.41900000000015

LogP: 2.4052999999999995 | TPSA: 100.69

HBA/HBD: 5/4 | RotB: 4

InChIKey: QZBAXRCEGXLXOR-MXAYSNPKSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base ×2

Functional group

Phenol Hydrazine

Ring system

Benzene ×3 Imidazole Naphthalene Pyridazine Cinnoline
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.767818-
DOCK_BASE_INTER_RANK-0.886939-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.525960-
DOCK_FINAL_RANK5.335325-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.665555-
DOCK_MAX_CLASH_OVERLAP0.665552-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.129642-
DOCK_PRE_RANK5.015881-
DOCK_PRIMARY_POSE_ID44008-
DOCK_PRIMARY_POSE_ID51797-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=[NH+]Nc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=[NH+]Nc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCORE-23.315600-
DOCK_SCORE-29.600500-
DOCK_SCORE_INTER-22.266700-
DOCK_SCORE_INTER-25.721200-
DOCK_SCORE_INTER_KCAL-5.318312-
DOCK_SCORE_INTER_KCAL-6.143406-
DOCK_SCORE_INTER_NORM-0.767818-
DOCK_SCORE_INTER_NORM-0.886939-
DOCK_SCORE_INTRA-1.048880-
DOCK_SCORE_INTRA-3.879230-
DOCK_SCORE_INTRA_KCAL-0.250521-
DOCK_SCORE_INTRA_KCAL-0.926539-
DOCK_SCORE_INTRA_NORM-0.036168-
DOCK_SCORE_INTRA_NORM-0.133766-
DOCK_SCORE_KCAL-5.568838-
DOCK_SCORE_KCAL-7.069961-
DOCK_SCORE_NORM-0.803986-
DOCK_SCORE_NORM-1.020710-
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_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H17N6O+-
DOCK_SOURCE_FORMULAC22H17N6O+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.405300-
DOCK_SOURCE_LOGP2.405300-
DOCK_SOURCE_MW381.419000-
DOCK_SOURCE_MW381.419000-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA100.690000-
DOCK_SOURCE_TPSA100.690000-
DOCK_STRAIN_DELTA35.271956-
DOCK_STRAIN_DELTA17.324065-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS381.14583558409004Da
FORMULAC22H17N6O+-
HBA5-
HBD4-
LOGP2.4052999999999995-
MOL_WEIGHT381.41900000000015g/mol
QED_SCORE0.2829344560581057-
ROTATABLE_BONDS4-
TPSA100.69A^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 12
native pose available
 4.5259598056942245 -23.3156 8 0.62 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 5.3353253535038725 -29.6005 12 0.86 - Best pose
T18 — T18 12 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
1921 4.5259598056942245 -0.767818 -23.3156 2 10 8 0.62 - - - - no geometry warning; 15 clashes; 2 protein contact clashes; high strain Δ 35.3 Open pose
1920 4.595425810590826 -0.524335 -13.8018 2 9 7 0.54 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 28.1 Open pose
1923 5.425739007319239 -0.635177 -24.6664 0 11 9 0.69 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 33.5 Open pose
1919 5.467492125684247 -0.674899 -19.5354 3 10 8 0.62 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 28.4 Open pose
1917 5.600125733104472 -0.745659 -27.5265 3 10 8 0.62 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 38.3 Open pose
1915 5.895336426345544 -0.665652 -19.4325 3 10 8 0.62 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 36.5 Open pose
1916 6.097382857284074 -0.681607 -21.2297 3 13 8 0.62 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 33.3 Open pose
1913 6.794025089149833 -0.728709 -19.535 5 10 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 35.9 Open pose
1922 6.836441857123184 -0.653847 -22.7148 4 13 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.7 Open pose
1918 8.063586821713377 -0.636403 -17.1544 2 13 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 34.3 Open pose
1912 9.02926244683026 -0.582684 -20.1534 6 9 6 0.46 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 17.0 Open pose
1914 11.01319569135665 -0.723217 -21.71 5 11 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 38.6 Open pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_T21
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
1941 5.3353253535038725 -0.886939 -29.6005 6 13 12 0.86 0.17 0.11 0.12 - no geometry warning; 15 clashes; 9 protein contact clashes; moderate strain Δ 17.3 Open pose
1939 7.109480485827574 -0.890377 -25.1662 8 13 12 0.86 0.17 0.11 0.12 - yes excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 16.0 Open pose
1943 7.7972021053238505 -0.851975 -26.5282 7 13 12 0.86 0.17 0.11 0.12 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.2 Open pose
1938 7.951233839868218 -0.924363 -21.9541 9 16 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 12.8 Open pose
1937 8.840713307629159 -1.00556 -28.7569 9 13 12 0.86 0.25 0.22 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.7 Open pose
1940 9.250050063274134 -0.782367 -21.4051 10 9 8 0.57 0.25 0.22 0.25 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
1936 9.746645939006447 -0.94059 -26.3394 8 15 11 0.79 0.25 0.22 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 29.7 Open pose
1942 13.316082928523233 -0.851454 -26.713 8 13 9 0.64 0.17 0.11 0.12 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 30.4 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.