Ligand profile
CHEMBL525810
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
9.19
~0.6 nM
Mol. weight
3492.05 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL525810- UniProt (similar protein)
P06881- pchembl
- 9.190 (~0.6 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3492.05 Da
LogP (Crippen)
-10.14
H-bond donors
46
H-bond acceptors
43
TPSA
1331.55 Ų
Rotatable bonds
106
Aromatic rings
7 / 9
Heavy atoms
249
Fraction sp³ C
0.57
Formula
C₁₆₄H₂₄₈N₄₄O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -10.14
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3492.1
- LogP ≤ 5 -10.14
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 106
- TPSA ≤ 140 Ų 1331.5
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C164H248N44O41/c1-82(2)63-109(185-124(216)77-178-136(222)90(17)182-143(229)110(64-83(3)4)191-141(227)106(53-37-59-174-163(170)248)187-147(233)115(70-100-74-172-81-181-100)196-160(246)134(93(20)212)206-158(244)131(88(13)14)202-150(236)113(184-94(21)213)69-99-73-176-103-50-31-30-49-102(99)103)145(231)192-111(65-84(5)6)146(232)199-119(80-210)152(238)188-107(54-38-60-175-164(171)249)142(228)198-118(79-209)138(224)179-75-123(215)177-76-125(217)200-129(86(9)10)157(243)203-130(87(11)12)156(242)189-105(52-33-35-58-173-162(168)169)139(225)186-104(51-32-34-57-165)140(226)194-116(71-122(166)214)148(234)193-112(67-96-43-26-23-27-44-96)149(235)204-132(89(15)16)161(247)208-62-40-56-121(208)154(240)205-133(92(19)211)159(245)197-117(72-127(219)220)151(237)201-128(85(7)8)155(241)180-78-126(218)207-61-39-55-120(207)153(239)195-114(68-98-47-36-46-97-45-28-29-48-101(97)98)144(230)183-91(18)137(223)190-108(135(167)221)66-95-41-24-22-25-42-95/h22-31,36,41-50,73-74,81-93,104-121,128-134,176,209-212H,32-35,37-40,51-72,75-80,165H2,1-21H3,(H2,166,214)(H2,167,221)(H,172,181)(H,177,215)(H,178,222)(H,179,224)(H,180,241)(H,182,229)(H,183,230)(H,184,213)(H,185,216)(H,186,225)(H,187,233)(H,188,238)(H,189,242)(H,190,223)(H,191,227)(H,192,231)(H,193,234)(H,194,226)(H,195,239)(H,196,246)(H,197,245)(H,198,228)(H,199,232)(H,200,217)(H,201,237)(H,202,236)(H,203,243)(H,204,235)(H,205,240)(H,206,244)(H,219,220)(H4,168,169,173)(H3,170,174,248)(H3,171,175,249)/t90-,91-,92+,93+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121-,128-,129-,130-,131-,132-,133-,134-/m0/s1InChI=1S/C164H248N44O41/c1-82(2)63-109(185-124(216)77-178-136(222)90(17)182-143(229)110(64-83(3)4)191-141(227)106(53-37-59-174-163(170)248)187-147(233)115(70-100-74-172-81-181-100)196-160(246)134(93(20)212)206-158(244)131(88(13)14)202-150(236)113(184-94(21)213)69-99-73-176-103-50-31-30-49-102(99)103)145(231)192-111(65-84(5)6)146(232)199-119(80-210)152(238)188-107(54-38-60-175-164(171)249)142(228)198-118(79-209)138(224)179-75-123(215)177-76-125(217)200-129(86(9)10)157(243)203-130(87(11)12)156(242)189-105(52-33-35-58-173-162(168)169)139(225)186-104(51-32-34-57-165)140(226)194-116(71-122(166)214)148(234)193-112(67-96-43-26-23-27-44-96)149(235)204-132(89(15)16)161(247)208-62-40-56-121(208)154(240)205-133(92(19)211)159(245)197-117(72-127(219)220)151(237)201-128(85(7)8)155(241)180-78-126(218)207-61-39-55-120(207)153(239)195-114(68-98-47-36-46-97-45-28-29-48-101(97)98)144(230)183-91(18)137(223)190-108(135(167)221)66-95-41-24-22-25-42-95/h22-31,36,41-50,73-74,81-93,104-121,128-134,176,209-212H,32-35,37-40,51-72,75-80,165H2,1-21H3,(H2,166,214)(H2,167,221)(H,172,181)(H,177,215)(H,178,222)(H,179,224)(H,180,241)(H,182,229)(H,183,230)(H,184,213)(H,185,216)(H,186,225)(H,187,233)(H,188,238)(H,189,242)(H,190,223)(H,191,227)(H,192,231)(H,193,234)(H,194,226)(H,195,239)(H,196,246)(H,197,245)(H,198,228)(H,199,232)(H,200,217)(H,201,237)(H,202,236)(H,203,243)(H,204,235)(H,205,240)(H,206,244)(H,219,220)(H4,168,169,173)(H3,170,174,248)(H3,171,175,249)/t90-,91-,92+,93+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121-,128-,129-,130-,131-,132-,133-,134-/m0/s1
InChIKey
JXTWPKPSAOKCLS-GNZKQNJCSA-NJXTWPKPSAOKCLS-GNZKQNJCSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL525810 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL525810”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)